2-{[(3-Methylbutyl)carbamoyl]amino}-2-oxoethyl 4-(methylsulfonyl)-3-nitrobenzoate
CC(C)CCNC(=O)NC(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)C
InChI=1S/C16H21N3O8S/c1-10(2)6-7-17-16(22)18-14(20)9-27-15(21)11-4-5-13(28(3,25)26)12(8-11)19(23)24/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,20,22)
CMMGSPUMZFURFK-UHFFFAOYSA-N
CSID:1945275, http://www.chemspider.com/Chemical-Structure.1945275.html (accessed 14:01, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.07 (Adapted Stein & Brown method) Melting Pt (deg C): 283.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-015 (Modified Grain method) Subcooled liquid VP: 3.16E-012 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): 12.36 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.910E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -16.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4189 Biowin2 (Non-Linear Model) : 0.2109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2518 (weeks-months) Biowin4 (Primary Survey Model) : 3.3690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2441 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1810 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): 4.21E-010 Pa (3.16E-012 mm Hg) Log Koa (Koawin est ): 18.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E+003 Octanol/air (Koa) model: 4.55E+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 = 13.0424 E-12 cm3/molecule-sec Half-Life = 0.820 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.841 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 : 497.2 Log Koc: 2.697 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.134E+002 L/mol-sec Kb Half-Life at pH 8: 1.698 hours Kb Half-Life at pH 7: 16.978 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.020 (BCF = 10.48) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 2.24E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.327E+014 hours (2.22E+013 days) Half-Life from Model Lake : 5.812E+015 hours (2.422E+014 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 1.15e-005 19.7 1000 Water 19.3 900 1000 Soil 80.6 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 1.53e+003 hr
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