- 2 of 2 defined stereocentres
(2S,3S)-4-(Dimethylamino)-3-methyl-1,2-diphenyl-2-butanyl propionate
CCC(=O)O[C@](Cc1ccccc1)(c2ccccc2)[C@@H](C)CN(C)C
InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m0/s1
XLMALTXPSGQGBX-AVRDEDQJSA-N
CSID:390038, http://www.chemspider.com/Chemical-Structure.390038.html (accessed 15:57, May 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.27 Log Kow (Exper. database match) = 4.18 Exper. Ref: Hansch,C et al. (1995) Log Kow (Exper. database match) = 4.18 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.55 (Adapted Stein & Brown method) Melting Pt (deg C): 141.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-006 (Modified Grain method) MP (exp database): 75.5 deg C Subcooled liquid VP: 6.09E-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): 19.66 log Kow used: 4.18 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.590E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (exp database) Log Kaw used: -7.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6818 Biowin2 (Non-Linear Model) : 0.9239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0914 (months ) Biowin4 (Primary Survey Model) : 3.0867 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1050 Biowin6 (MITI Non-Linear Model): 0.0337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4730 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): 0.000812 Pa (6.09E-006 mm Hg) Log Koa (Koawin est ): 11.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00369 Octanol/air (Koa) model: 0.0388 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.118 Mackay model : 0.228 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.0624 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.379 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.039E+005 Log Koc: 5.309 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.071E-002 L/mol-sec Kb Half-Life at pH 8: 158.191 days Kb Half-Life at pH 7: 4.331 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.519 (BCF = 330.1) log Kow used: 4.18 (expkow database) Volatilization from Water: Henry LC: 2.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.61E+005 hours (1.921E+004 days) Half-Life from Model Lake : 5.029E+006 hours (2.096E+005 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.00961 2.76 1000 Water 8.86 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 4.11 1.3e+004 0 Persistence Time: 2.71e+003 hr
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