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ChemSpider 2D Image | (6S,7R)-7-Hydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4-diolate 2,4-dioxide | C5H10O9P2

(6S,7R)-7-Hydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4-diolate 2,4-dioxide

  • Molecular FormulaC5H10O9P2
  • Average mass276.076 Da
  • Monoisotopic mass275.981110 Da
  • ChemSpider ID10241147

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6S,7R) 2,4-Dioxyde de 7-hydroxy-6-(hydroxyméthyl)-6-méthyl-1,3,5,2,4-trioxadiphosphocane-2,4-diolate [French] [ACD/IUPAC Name]
(6S,7R)-7-Hydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocan-2,4-diolat-2,4-dioxid [German] [ACD/IUPAC Name]
(6S,7R)-7-Hydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2,4-trioxadiphosphocane-2,4-diolate 2,4-dioxide [ACD/IUPAC Name]
1,3,5,2,4-Trioxadiphosphocane-6-methanol, 2,4,7-trihydroxy-6-methyl-, ion(2-), 2,4-dioxide, (6S,7R)- [ACD/Index Name]
2-C-methyl-D-erythritol 2,4-cyclic diphosphate
2-C-methyl-D-erythritol 2,4-cyclic diphosphate dianion
2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-)
ME-2,4cPP

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9070121 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 483.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.2±6.0 kJ/mol
Flash Point: 246.0±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 168 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.538E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.97  (KowWin est)
  Log Kaw used:  -19.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7487
   Biowin2 (Non-Linear Model)     :   0.3946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3567
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6332
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 16.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  6.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5716 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  503.6
      Log Koc:  2.702 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+018  hours   (4.194E+016 days)
    Half-Life from Model Lake : 1.098E+019  hours   (4.575E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34e-010       6.66         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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