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2-Methyl-2-propanyl (4-hydroxy-2-nitrophenyl)carbamate
CC(C)(C)OC(=O)Nc1ccc(cc1N(=O)=O)O
InChI=1S/C11H14N2O5/c1-11(2,3)18-10(15)12-8-5-4-7(14)6-9(8)13(16)17/h4-6,14H,1-3H3,(H,12,15)
HLGKSSMRZFWQMD-UHFFFAOYSA-N
CSID:18927234, http://www.chemspider.com/Chemical-Structure.18927234.html (accessed 13:55, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.30 (Adapted Stein & Brown method) Melting Pt (deg C): 148.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.43E-007 (Modified Grain method) Subcooled liquid VP: 9.89E-006 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): 115.7 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.544 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.570E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -10.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3329 Biowin2 (Non-Linear Model) : 0.0514 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2653 (weeks-months) Biowin4 (Primary Survey Model) : 3.4524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1176 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1565 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): 0.00132 Pa (9.89E-006 mm Hg) Log Koa (Koawin est ): 13.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00228 Octanol/air (Koa) model: 6.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0759 Mackay model : 0.154 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4127 E-12 cm3/molecule-sec Half-Life = 1.976 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.713 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 349.3 Log Koc: 2.543 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.130E-004 L/mol-sec Kb Half-Life at pH 8: 194.443 years Kb Half-Life at pH 7: 1944.429 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.362 (BCF = 23.02) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 4.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.034E+009 hours (8.474E+007 days) Half-Life from Model Lake : 2.219E+010 hours (9.245E+008 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 4.03e-006 47.4 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
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