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- 1 of 1 defined stereocentres
(3R)-N-Ethyl-1-phenyl-3-pyrrolidinamine
CCN[C@@H]1CCN(C1)c2ccccc2
InChI=1S/C12H18N2/c1-2-13-11-8-9-14(10-11)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10H2,1H3/t11-/m1/s1
SUKLAXLXOKENAK-LLVKDONJSA-N
CSID:180075, http://www.chemspider.com/Chemical-Structure.180075.html (accessed 10:12, Apr 24, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.22 (Adapted Stein & Brown method) Melting Pt (deg C): 74.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00132 (Modified Grain method) Subcooled liquid VP: 0.00384 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): 4012 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21910 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.238E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -6.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7336 Biowin2 (Non-Linear Model) : 0.7296 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5703 (weeks-months) Biowin4 (Primary Survey Model) : 3.3334 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2570 Biowin6 (MITI Non-Linear Model): 0.0785 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6946 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): 0.512 Pa (0.00384 mm Hg) Log Koa (Koawin est ): 8.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.86E-006 Octanol/air (Koa) model: 8.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000212 Mackay model : 0.000469 Octanol/air (Koa) model: 0.00672 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 250.4574 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.512 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00034 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1041 Log Koc: 3.018 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 = 1.189 (BCF = 15.44) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.038E+004 hours (1683 days) Half-Life from Model Lake : 4.407E+005 hours (1.836E+004 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.04 1.03 1000 Water 22 900 1000 Soil 77.8 1.8e+003 1000 Sediment 0.165 8.1e+003 0 Persistence Time: 1.04e+003 hr
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