Try beta.chemspider
- 1 of 1 defined stereocentres
Benzyl methyl[(2S)-1-phenyl-3-(1-pyrrolidinyl)-2-propanyl]carbamate
CN([C@@H](Cc1ccccc1)CN2CCCC2)C(=O)OCc3ccccc3
InChI=1S/C22H28N2O2/c1-23(22(25)26-18-20-12-6-3-7-13-20)21(17-24-14-8-9-15-24)16-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3/t21-/m0/s1
CDSVRPAMPSFOCI-NRFANRHFSA-N
CSID:2041260, http://www.chemspider.com/Chemical-Structure.2041260.html (accessed 15:11, Apr 26, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.17 (Adapted Stein & Brown method) Melting Pt (deg C): 166.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-008 (Modified Grain method) Subcooled liquid VP: 9.65E-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): 5.192 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6386 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 : 8.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.992E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -10.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7649 Biowin2 (Non-Linear Model) : 0.7242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0879 (months ) Biowin4 (Primary Survey Model) : 3.1861 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4159 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5853 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): 0.000129 Pa (9.65E-007 mm Hg) Log Koa (Koawin est ): 15.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0233 Octanol/air (Koa) model: 419 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.457 Mackay model : 0.651 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.2231 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.509E+005 Log Koc: 5.741 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.391E-010 L/mol-sec Kb Half-Life at pH 8: 1.579E+008 years Kb Half-Life at pH 7: 1.579E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.969 (BCF = 932) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 8.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.302E+009 hours (5.427E+007 days) Half-Life from Model Lake : 1.421E+010 hours (5.92E+008 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 7.28e-006 1.93 1000 Water 6.96 1.44e+003 1000 Soil 80.3 2.88e+003 1000 Sediment 12.8 1.3e+004 0 Persistence Time: 3.27e+003 hr
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