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1-(Carbamoylamino)-3-methyl-1-oxo-2-butanyl 2,3,6-trichlorobenzoate
CC(C)C(C(=O)NC(=O)N)OC(=O)c1c(ccc(c1Cl)Cl)Cl
InChI=1S/C13H13Cl3N2O4/c1-5(2)10(11(19)18-13(17)21)22-12(20)8-6(14)3-4-7(15)9(8)16/h3-5,10H,1-2H3,(H3,17,18,19,21)
RFFQKNZMHNRPKY-UHFFFAOYSA-N
CSID:16864643, http://www.chemspider.com/Chemical-Structure.16864643.html (accessed 13:36, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.08 (Adapted Stein & Brown method) Melting Pt (deg C): 227.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-011 (Modified Grain method) Subcooled liquid VP: 4.2E-009 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): 0.4253 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.196E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -10.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1995 Biowin2 (Non-Linear Model) : 0.0151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9072 (months ) Biowin4 (Primary Survey Model) : 3.0503 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1034 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8806 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): 5.6E-007 Pa (4.2E-009 mm Hg) Log Koa (Koawin est ): 15.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36 Octanol/air (Koa) model: 984 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0208 E-12 cm3/molecule-sec Half-Life = 0.821 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.857 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 945.7 Log Koc: 2.976 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.246E-003 L/mol-sec Kb Half-Life at pH 8: 4.187 years Kb Half-Life at pH 7: 41.869 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.957 (BCF = 906.6) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 3.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.273E+009 hours (1.364E+008 days) Half-Life from Model Lake : 3.57E+010 hours (1.488E+009 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.000457 19.7 1000 Water 7.03 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 3.25e+003 hr
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