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- 2 of 4 defined stereocentres
Ethyl (2S,3R)-1-(diphenylmethyl)-2-[hydroxy(phenyl)methyl]-3-phenyl-2-aziridinecarboxylate
O=C(OCC)[C@@]4(N(C(c1ccccc1)c2ccccc2)[C@@H]4c3ccccc3)C(O)c5ccccc5
InChI=1S/C31H29NO3/c1-2-35-30(34)31(29(33)26-21-13-6-14-22-26)28(25-19-11-5-12-20-25)32(31)27(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-29,33H,2H2,1H3/t28-,29?,31+,32?/m1/s1
RARRIPFWXMCXLH-LIYJXANGSA-N
CSID:9894336, http://www.chemspider.com/Chemical-Structure.9894336.html (accessed 01:21, May 21, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.12 (Adapted Stein & Brown method) Melting Pt (deg C): 249.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-015 (Modified Grain method) Subcooled liquid VP: 7.15E-013 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): 0.2583 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aziridines Esters Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.187E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -13.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9829 Biowin2 (Non-Linear Model) : 0.9924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0960 (months ) Biowin4 (Primary Survey Model) : 3.1154 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0056 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2586 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): 9.53E-011 Pa (7.15E-013 mm Hg) Log Koa (Koawin est ): 18.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15E+004 Octanol/air (Koa) model: 8.67E+005 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 = 53.1430 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.415 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 : 3.657E+006 Log Koc: 6.563 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.301E-006 L/mol-sec Kb Half-Life at pH 8: 1.688E+004 years Kb Half-Life at pH 7: 1.688E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.873 (BCF = 745.6) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 2.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.032E+011 hours (2.513E+010 days) Half-Life from Model Lake : 6.58E+012 hours (2.742E+011 days) Removal In Wastewater Treatment: Total removal: 88.02 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.28 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 0.0113 4.83 1000 Water 4.35 1.44e+003 1000 Soil 59.8 2.88e+003 1000 Sediment 35.9 1.3e+004 0 Persistence Time: 3.97e+003 hr
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