- 1 of 1 defined stereocentres
N-Benzyl-N-[(2R)-3-isobutoxy-2-(1-pyrrolidinyl)propyl]aniline
CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1
UIEATEWHFDRYRU-XMMPIXPASA-N
CSID:13176974, http://www.chemspider.com/Chemical-Structure.13176974.html (accessed 16:51, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.27 (Adapted Stein & Brown method) Melting Pt (deg C): 165.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-008 (Modified Grain method) Subcooled liquid VP: 8.56E-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): 1.825 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2193 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.166E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -8.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0713 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9149 (months ) Biowin4 (Primary Survey Model) : 2.7429 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3934 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9891 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): 0.000114 Pa (8.56E-007 mm Hg) Log Koa (Koawin est ): 13.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0263 Octanol/air (Koa) model: 7.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.487 Mackay model : 0.678 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 351.0653 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.936 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.785E+004 Log Koc: 4.991 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 = 3.302 (BCF = 2004) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 1.29E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.689E+006 hours (3.621E+005 days) Half-Life from Model Lake : 9.479E+007 hours (3.95E+006 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.000955 0.731 1000 Water 5.48 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 25.7 1.3e+004 0 Persistence Time: 3.64e+003 hr
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