- 1 of 1 defined stereocentres
(2R)-2-Benzyl-2-hydroxysuccinic acid
C1=CC=C(C=C1)C[C@@](CC(=O)O)(C(=O)O)O
InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/t11-/m1/s1
ZNAJIKYTBCGAQQ-LLVKDONJSA-N
CSID:9404875, http://www.chemspider.com/Chemical-Structure.9404875.html (accessed 01:36, Nov 29, 2023)
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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.87 (Adapted Stein & Brown method) Melting Pt (deg C): 170.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-009 (Modified Grain method) Subcooled liquid VP: 1.02E-007 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): 1.022e+005 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1805e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.295E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (KowWin est) Log Kaw used: -11.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.912 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7850 Biowin2 (Non-Linear Model) : 0.8537 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1679 (weeks ) Biowin4 (Primary Survey Model) : 4.0783 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5099 Biowin6 (MITI Non-Linear Model): 0.4077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5206 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): 1.36E-005 Pa (1.02E-007 mm Hg) Log Koa (Koawin est ): 11.912 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.221 Octanol/air (Koa) model: 0.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.888 Mackay model : 0.946 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.2362 E-12 cm3/molecule-sec Half-Life = 0.874 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.490 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.32 Log Koc: 1.308 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: 0.48 (estimated) Volatilization from Water: Henry LC: 9.04E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.698E+009 hours (4.041E+008 days) Half-Life from Model Lake : 1.058E+011 hours (4.408E+009 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.36e-005 21 1000 Water 37.5 360 1000 Soil 62.5 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 589 hr
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