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3-[(Cyanoacetyl)amino]propyl (3,4-dichlorophenyl)carbamate
c1cc(c(cc1NC(=O)OCCCNC(=O)CC#N)Cl)Cl
InChI=1S/C13H13Cl2N3O3/c14-10-3-2-9(8-11(10)15)18-13(20)21-7-1-6-17-12(19)4-5-16/h2-3,8H,1,4,6-7H2,(H,17,19)(H,18,20)
BTXZPTZKGVIEIA-UHFFFAOYSA-N
CSID:1551287, http://www.chemspider.com/Chemical-Structure.1551287.html (accessed 16:20, May 23, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.77 (Adapted Stein & Brown method) Melting Pt (deg C): 210.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-010 (Modified Grain method) Subcooled liquid VP: 3.51E-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): 20.01 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 813.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.142E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -12.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.473 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8222 Biowin2 (Non-Linear Model) : 0.9330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8730 (months ) Biowin4 (Primary Survey Model) : 3.3746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1193 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7187 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): 4.68E-006 Pa (3.51E-008 mm Hg) Log Koa (Koawin est ): 15.473 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.641 Octanol/air (Koa) model: 729 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0322 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 311.7 Log Koc: 2.494 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.008E-003 L/mol-sec Kb Half-Life at pH 8: 21.797 years Kb Half-Life at pH 7: 217.968 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.414 (BCF = 25.95) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 4.63E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.298E+011 hours (9.574E+009 days) Half-Life from Model Lake : 2.507E+012 hours (1.044E+011 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 8.93e-007 9.86 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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