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2-[(Cyclohexylcarbamoyl)amino]-2-oxoethyl 4-(methylamino)-3-nitrobenzoate
CNc1ccc(cc1[N+](=O)[O-])C(=O)OCC(=O)NC(=O)NC2CCCCC2
InChI=1S/C17H22N4O6/c1-18-13-8-7-11(9-14(13)21(25)26)16(23)27-10-15(22)20-17(24)19-12-5-3-2-4-6-12/h7-9,12,18H,2-6,10H2,1H3,(H2,19,20,22,24)
HYXMPVAAYGZNDJ-UHFFFAOYSA-N
CSID:4033254, http://www.chemspider.com/Chemical-Structure.4033254.html (accessed 09:23, Apr 26, 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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.32 (Adapted Stein & Brown method) Melting Pt (deg C): 266.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.57E-014 (Modified Grain method) Subcooled liquid VP: 2.93E-011 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): 0.4478 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.91157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.62E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.305E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -14.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2028 Biowin2 (Non-Linear Model) : 0.0629 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1987 (months ) Biowin4 (Primary Survey Model) : 3.3140 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2295 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3844 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): 3.91E-009 Pa (2.93E-011 mm Hg) Log Koa (Koawin est ): 19.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 768 Octanol/air (Koa) model: 2.79E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2079 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.092 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 121.9 Log Koc: 2.086 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.453E-002 L/mol-sec Kb Half-Life at pH 8: 147.124 days Kb Half-Life at pH 7: 4.028 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.878 (BCF = 754.9) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 9.62E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.184E+013 hours (4.933E+011 days) Half-Life from Model Lake : 1.292E+014 hours (5.381E+012 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 2.31e-005 10.2 1000 Water 7.31 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.18e+003 hr
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