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2-[(3-Chloro-4-fluorophenyl)amino]-2-oxoethyl 6-(carbamoylamino)hexanoate
Fc1ccc(NC(=O)COC(=O)CCCCCNC(=O)N)cc1Cl
InChI=1S/C15H19ClFN3O4/c16-11-8-10(5-6-12(11)17)20-13(21)9-24-14(22)4-2-1-3-7-19-15(18)23/h5-6,8H,1-4,7,9H2,(H,20,21)(H3,18,19,23)
CKGHBUFENVAUMK-UHFFFAOYSA-N
CSID:7150904, http://www.chemspider.com/Chemical-Structure.7150904.html (accessed 05:43, May 13, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.21 (Adapted Stein & Brown method) Melting Pt (deg C): 226.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-011 (Modified Grain method) Subcooled liquid VP: 4.97E-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): 100.3 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 522.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.628E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -15.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0318 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8765 (months ) Biowin4 (Primary Survey Model) : 3.6112 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4568 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0926 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): 6.63E-007 Pa (4.97E-009 mm Hg) Log Koa (Koawin est ): 17.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.53 Octanol/air (Koa) model: 2.12E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3745 E-12 cm3/molecule-sec Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.348 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 : 538 Log Koc: 2.731 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.540E-001 L/mol-sec Kb Half-Life at pH 8: 52.081 days Kb Half-Life at pH 7: 1.426 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.861 (BCF = 7.267) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 3.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.653E+014 hours (1.522E+013 days) Half-Life from Model Lake : 3.985E+015 hours (1.661E+014 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 5.77e-009 16.7 1000 Water 22.5 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.92e+003 hr
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