3-Nitrobiphenyl
c1ccc(cc1)c2cccc(c2)[N+](=O)[O-]
InChI=1S/C12H9NO2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
FYRPEHRWMVMHQM-UHFFFAOYSA-N
CSID:15596, http://www.chemspider.com/Chemical-Structure.15596.html (accessed 00:57, Apr 17, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.61 (Adapted Stein & Brown method) Melting Pt (deg C): 212.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-012 (Modified Grain method) Subcooled liquid VP: 1.92E-010 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): 2926 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.917 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.756E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -13.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7803 Biowin2 (Non-Linear Model) : 0.8770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7787 (weeks ) Biowin4 (Primary Survey Model) : 3.5638 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1812 Biowin6 (MITI Non-Linear Model): 0.1281 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2423 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): 2.56E-008 Pa (1.92E-010 mm Hg) Log Koa (Koawin est ): 15.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 312 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 = 4.1116 E-12 cm3/molecule-sec Half-Life = 2.601 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 31.217 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 : 5158 Log Koc: 3.713 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 = 0.358 (BCF = 2.281) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 4.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.837E+012 hours (7.654E+010 days) Half-Life from Model Lake : 2.004E+013 hours (8.35E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 6.23e-005 62.4 1000 Water 30.8 360 1000 Soil 69.2 720 1000 Sediment 0.0688 3.24e+003 0 Persistence Time: 639 hr
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