Benzyl [1-(1H-indol-3-yl)-2-(1-pyrrolidinyl)ethyl]methylcarbamate
CN(C(CN1CCCC1)c2c[nH]c3c2cccc3)C(=O)OCc4ccccc4
InChI=1S/C23H27N3O2/c1-25(23(27)28-17-18-9-3-2-4-10-18)22(16-26-13-7-8-14-26)20-15-24-21-12-6-5-11-19(20)21/h2-6,9-12,15,22,24H,7-8,13-14,16-17H2,1H3
KYMMYXGQKBCPRR-UHFFFAOYSA-N
CSID:2050078, http://www.chemspider.com/Chemical-Structure.2050078.html (accessed 05:07, Mar 29, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.36 (Adapted Stein & Brown method) Melting Pt (deg C): 216.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-010 (Modified Grain method) Subcooled liquid VP: 1.59E-008 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): 8.505 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7212 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 : 1.05E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.351E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -14.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5702 Biowin2 (Non-Linear Model) : 0.1460 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0855 (months ) Biowin4 (Primary Survey Model) : 3.2136 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3937 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4828 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): 2.12E-006 Pa (1.59E-008 mm Hg) Log Koa (Koawin est ): 18.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42 Octanol/air (Koa) model: 1.25E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 323.1130 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.834 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.874E+006 Log Koc: 6.273 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.205E-013 L/mol-sec Kb Half-Life at pH 8: 6.853E+010 years Kb Half-Life at pH 7: 6.853E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.639 (BCF = 435.4) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 1.05E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.083E+013 hours (4.514E+011 days) Half-Life from Model Lake : 1.182E+014 hours (4.924E+012 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 3.81e-008 0.794 1000 Water 7.99 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 5.42 1.3e+004 0 Persistence Time: 3.02e+003 hr
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