2-Methyl-2-propanyl (4-nitrophenyl)carbamate
CC(C)(C)OC(=O)Nc1ccc(cc1)[N+](=O)[O-]
InChI=1S/C11H14N2O4/c1-11(2,3)17-10(14)12-8-4-6-9(7-5-8)13(15)16/h4-7H,1-3H3,(H,12,14)
XZBFRRXPMQLVPL-UHFFFAOYSA-N
CSID:475136, http://www.chemspider.com/Chemical-Structure.475136.html (accessed 03:38, Apr 19, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.17 (Adapted Stein & Brown method) Melting Pt (deg C): 117.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-005 (Modified Grain method) Subcooled liquid VP: 0.00028 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): 27.65 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6841 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.900E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -8.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.593 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2247 Biowin2 (Non-Linear Model) : 0.0267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2443 (months ) Biowin4 (Primary Survey Model) : 3.4358 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1260 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3326 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): 0.0373 Pa (0.00028 mm Hg) Log Koa (Koawin est ): 11.593 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04E-005 Octanol/air (Koa) model: 0.0962 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00289 Mackay model : 0.00639 Octanol/air (Koa) model: 0.885 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.8332 E-12 cm3/molecule-sec Half-Life = 1.834 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.004 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00464 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 211.3 Log Koc: 2.325 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.467E-003 L/mol-sec Kb Half-Life at pH 8: 14.969 years Kb Half-Life at pH 7: 149.690 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.002 (BCF = 100.5) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 2.02E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.474E+006 hours (1.864E+005 days) Half-Life from Model Lake : 4.881E+007 hours (2.034E+006 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.000975 44 1000 Water 9.19 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.811 1.3e+004 0 Persistence Time: 2.83e+003 hr
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