- Charge
3-(2-Amino-3-hydroxyphenyl)-3-oxo-1-propanaminium
c1cc(c(c(c1)O)N)C(=O)CC[NH3+]
InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2/p+1
ODOPEICAGBYCFH-UHFFFAOYSA-O
CSID:21232534, http://www.chemspider.com/Chemical-Structure.21232534.html (accessed 19:06, Mar 28, 2024)
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) = 0.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.15 (Adapted Stein & Brown method) Melting Pt (deg C): 130.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-006 (Modified Grain method) Subcooled liquid VP: 3.1E-005 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): 4.513e+005 log Kow used: 0.11 (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: Aliphatic Amines Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.93E-017 atm-m3/mole Group Method: 1.58E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.429E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.11 (KowWin est) Log Kaw used: -14.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.806 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7045 Biowin2 (Non-Linear Model) : 0.5270 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7243 (weeks-months) Biowin4 (Primary Survey Model) : 3.5401 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3571 Biowin6 (MITI Non-Linear Model): 0.1616 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1901 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): 0.00413 Pa (3.1E-005 mm Hg) Log Koa (Koawin est ): 14.806 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000726 Octanol/air (Koa) model: 157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0255 Mackay model : 0.0549 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.4332 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0402 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.5 Log Koc: 1.752 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: 0.11 (estimated) Volatilization from Water: Henry LC: 1.58E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.974E+013 hours (2.073E+012 days) Half-Life from Model Lake : 5.427E+014 hours (2.261E+013 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 2.26e-010 2.08 1000 Water 45.6 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 984 hr
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