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- 1 of 1 defined stereocentres
(2S)-2,3-Dihydroxypropanal
C([C@@H](C=O)O)O
InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1
MNQZXJOMYWMBOU-GSVOUGTGSA-N
CSID:388787, http://www.chemspider.com/Chemical-Structure.388787.html (accessed 22:52, Mar 14, 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) = -1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 207.64 (Adapted Stein & Brown method) Melting Pt (deg C): 3.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00174 (Modified Grain method) MP (exp database): 145 deg C Subcooled liquid VP: 0.0286 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: -1.07 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2.92e+004 mg/L (18 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 29200.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.062E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.07 (KowWin est) Log Kaw used: -4.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3068 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3424 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1733 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1766 Biowin6 (MITI Non-Linear Model): 0.9934 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0843 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): 3.81 Pa (0.0286 mm Hg) Log Koa (Koawin est ): 3.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E-007 Octanol/air (Koa) model: 9.93E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.84E-005 Mackay model : 6.29E-005 Octanol/air (Koa) model: 7.94E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0528 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.205 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.57E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -1.07 (estimated) Volatilization from Water: Henry LC: 5.14E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1082 hours (45.09 days) Half-Life from Model Lake : 1.188E+004 hours (495.2 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.21 6.41 1000 Water 43.4 208 1000 Soil 55.3 416 1000 Sediment 0.0752 1.87e+003 0 Persistence Time: 236 hr
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