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2-Oxo-2-[(propylcarbamoyl)amino]ethyl 4-(methylamino)-3-nitrobenzoate
CCCNC(=O)NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])NC
InChI=1S/C14H18N4O6/c1-3-6-16-14(21)17-12(19)8-24-13(20)9-4-5-10(15-2)11(7-9)18(22)23/h4-5,7,15H,3,6,8H2,1-2H3,(H2,16,17,19,21)
QANYFMJOIPYWFA-UHFFFAOYSA-N
CSID:4033257, http://www.chemspider.com/Chemical-Structure.4033257.html (accessed 22:19, May 21, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.34 (Adapted Stein & Brown method) Melting Pt (deg C): 247.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-012 (Modified Grain method) Subcooled liquid VP: 3.23E-010 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): 9.853 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.33E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.557E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -14.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.779 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2219 Biowin2 (Non-Linear Model) : 0.1061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2872 (weeks-months) Biowin4 (Primary Survey Model) : 3.3718 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1222 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1486 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): 4.31E-008 Pa (3.23E-010 mm Hg) Log Koa (Koawin est ): 17.779 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.7 Octanol/air (Koa) model: 1.48E+005 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 = 12.1353 E-12 cm3/molecule-sec Half-Life = 0.881 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.577 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 : 94.79 Log Koc: 1.977 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 = 1.887 (BCF = 77.02) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 9.33E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.154E+013 hours (4.809E+011 days) Half-Life from Model Lake : 1.259E+014 hours (5.247E+012 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 3.19e-006 21.2 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.617 8.1e+003 0 Persistence Time: 1.83e+003 hr
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