2-(Benzyloxy)-4-nitroaniline
c1ccc(cc1)COc2cc(ccc2N)[N+](=O)[O-]
InChI=1S/C13H12N2O3/c14-12-7-6-11(15(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9,14H2
OTBQGZCBYVALOL-UHFFFAOYSA-N
CSID:2056127, http://www.chemspider.com/Chemical-Structure.2056127.html (accessed 10:10, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.56 (Adapted Stein & Brown method) Melting Pt (deg C): 150.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-007 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 41.84 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-011 atm-m3/mole Group Method: 1.90E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.116E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -8.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3525 Biowin2 (Non-Linear Model) : 0.3041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3188 (weeks-months) Biowin4 (Primary Survey Model) : 3.3606 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1545 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0304 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): 0.00168 Pa (1.26E-005 mm Hg) Log Koa (Koawin est ): 12.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00179 Octanol/air (Koa) model: 0.304 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0606 Mackay model : 0.125 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.1800 E-12 cm3/molecule-sec Half-Life = 0.482 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1509 Log Koc: 3.179 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.810 (BCF = 64.61) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 1.9E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.816E+006 hours (2.007E+005 days) Half-Life from Model Lake : 5.254E+007 hours (2.189E+006 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.00153 11.6 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.498 8.1e+003 0 Persistence Time: 1.81e+003 hr
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