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- 1 of 1 defined stereocentres
2-Methyl-2-propanyl [(3S)-1-benzyl-3-pyrrolidinyl]carbamate
CC(C)(C)OC(=O)N[C@H]1CCN(C1)CC2=CC=CC=C2
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)17-14-9-10-18(12-14)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,17,19)/t14-/m0/s1
PHOIDJGLYWEUEK-AWEZNQCLSA-N
CSID:9025377, http://www.chemspider.com/Chemical-Structure.9025377.html (accessed 08:28, May 9, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.47 (Adapted Stein & Brown method) Melting Pt (deg C): 121.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-005 (Modified Grain method) Subcooled liquid VP: 9.26E-005 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): 444.1 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 778.73 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 : 6.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.271E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -9.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4344 Biowin2 (Non-Linear Model) : 0.1137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0968 (months ) Biowin4 (Primary Survey Model) : 3.2061 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1125 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3986 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): 0.0123 Pa (9.26E-005 mm Hg) Log Koa (Koawin est ): 12.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000243 Octanol/air (Koa) model: 1.02 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0087 Mackay model : 0.0191 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.4011 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.152 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.292E+004 Log Koc: 4.111 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.632 (BCF = 42.82) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 6.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.54E+008 hours (6.417E+006 days) Half-Life from Model Lake : 1.68E+009 hours (7E+007 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 3.23e-005 2.3 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.284 1.3e+004 0 Persistence Time: 2.69e+003 hr
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