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N,N-Dibenzyl-1-(2-oxiranyl)methanamine
O3C(CN(Cc1ccccc1)Cc2ccccc2)C3
InChI=1S/C17H19NO/c1-3-7-15(8-4-1)11-18(13-17-14-19-17)12-16-9-5-2-6-10-16/h1-10,17H,11-14H2
NJVDPMFWASDKDP-UHFFFAOYSA-N
CSID:9451836, http://www.chemspider.com/Chemical-Structure.9451836.html (accessed 08:56, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.66 (Adapted Stein & Brown method) Melting Pt (deg C): 109.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-005 (Modified Grain method) Subcooled liquid VP: 9.17E-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): 640.6 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.137 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.129E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -7.676 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.666 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3305 Biowin2 (Non-Linear Model) : 0.0664 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4199 (weeks-months) Biowin4 (Primary Survey Model) : 3.1943 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0726 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0832 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): 0.0122 Pa (9.17E-005 mm Hg) Log Koa (Koawin est ): 10.666 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000245 Octanol/air (Koa) model: 0.0114 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00878 Mackay model : 0.0193 Octanol/air (Koa) model: 0.476 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.2448 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9641 Log Koc: 3.984 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 9.623E-003 L/mol-sec Ka Half-Life at pH 7: 22.824 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.605 (BCF = 40.3) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 5.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.806E+006 hours (7.525E+004 days) Half-Life from Model Lake : 1.97E+007 hours (8.209E+005 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 0.00386 2.46 1000 Water 13.1 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.292 8.1e+003 0 Persistence Time: 1.73e+003 hr
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