4-Nitrophenyl octylcarbamate
CCCCCCCCNC(=O)Oc1ccc(cc1)[N+](=O)[O-]
InChI=1S/C15H22N2O4/c1-2-3-4-5-6-7-12-16-15(18)21-14-10-8-13(9-11-14)17(19)20/h8-11H,2-7,12H2,1H3,(H,16,18)
BHPTXUSQDRFHQA-UHFFFAOYSA-N
CSID:2285151, http://www.chemspider.com/Chemical-Structure.2285151.html (accessed 07:57, Mar 28, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.48 (Adapted Stein & Brown method) Melting Pt (deg C): 145.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-007 (Modified Grain method) Subcooled liquid VP: 1.13E-005 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): 0.8926 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.911E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -7.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4903 Biowin2 (Non-Linear Model) : 0.3044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6307 (weeks-months) Biowin4 (Primary Survey Model) : 3.7774 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0154 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0249 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): 0.00151 Pa (1.13E-005 mm Hg) Log Koa (Koawin est ): 11.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00199 Octanol/air (Koa) model: 0.175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0671 Mackay model : 0.137 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.9488 E-12 cm3/molecule-sec Half-Life = 0.536 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1785 Log Koc: 3.252 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.289E+002 L/mol-sec Kb Half-Life at pH 8: 35.127 minutes Kb Half-Life at pH 7: 5.855 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.709 (BCF = 51.22) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 9.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091E+006 hours (4.544E+004 days) Half-Life from Model Lake : 1.19E+007 hours (4.958E+005 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.0068 12.9 1000 Water 10.3 900 1000 Soil 83.2 1.8e+003 1000 Sediment 6.56 8.1e+003 0 Persistence Time: 1.95e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight