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- 1 of 1 defined stereocentres
(1R)-1-(4-Hydroxy-3-methoxyphenyl)-1,2-ethanediol
COc1cc(ccc1O)[C@H](CO)O
InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1
FBWPWWWZWKPJFL-QMMMGPOBSA-N
CSID:599524, http://www.chemspider.com/Chemical-Structure.599524.html (accessed 00:09, Jan 15, 2025)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.22 Log Kow (Exper. database match) = -0.58 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.29 (Adapted Stein & Brown method) Melting Pt (deg C): 114.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-007 (Modified Grain method) Subcooled liquid VP: 3.7E-006 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): 1.643e+005 log Kow used: -0.58 (expkow database) 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: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.066E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.58 (exp database) Log Kaw used: -11.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2250 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1103 (weeks ) Biowin4 (Primary Survey Model) : 3.9577 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8106 Biowin6 (MITI Non-Linear Model): 0.8908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0536 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000493 Pa (3.7E-006 mm Hg) Log Koa (Koawin est ): 10.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00608 Octanol/air (Koa) model: 0.0243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.18 Mackay model : 0.327 Octanol/air (Koa) model: 0.661 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.7442 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -0.58 (expkow database) Volatilization from Water: Henry LC: 6.5E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+010 hours (5.094E+008 days) Half-Life from Model Lake : 1.334E+011 hours (5.557E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.9e-006 5.27 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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