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Methyl [2,2-bis(benzylamino)-1-cyanovinyl]carbamate
COC(=O)NC(=C(NCc1ccccc1)NCc2ccccc2)C#N
InChI=1S/C19H20N4O2/c1-25-19(24)23-17(12-20)18(21-13-15-8-4-2-5-9-15)22-14-16-10-6-3-7-11-16/h2-11,21-22H,13-14H2,1H3,(H,23,24)
OTEATBNBHHZTBW-UHFFFAOYSA-N
CSID:1286555, http://www.chemspider.com/Chemical-Structure.1286555.html (accessed 15:18, Jun 14, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.93 (Adapted Stein & Brown method) Melting Pt (deg C): 199.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-010 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 1040 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2161e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.588E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -14.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5378 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4196 (weeks-months) Biowin4 (Primary Survey Model) : 3.5872 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2227 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5785 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): 7.83E-006 Pa (5.87E-008 mm Hg) Log Koa (Koawin est ): 16.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.383 Octanol/air (Koa) model: 2.85E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.5169 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.686E+004 Log Koc: 4.755 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.066E-005 L/mol-sec Kb Half-Life at pH 8: 433.503 years Kb Half-Life at pH 7: 4335.029 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.742 (BCF = 5.526) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.56E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.884E+012 hours (2.868E+011 days) Half-Life from Model Lake : 7.509E+013 hours (3.129E+012 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 3.29e-008 1.63 1000 Water 25.5 900 1000 Soil 74.4 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.36e+003 hr
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