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3-Nitro-4-biphenylol
c1ccc(cc1)c2ccc(c(c2)[N+](=O)[O-])O
InChI=1S/C12H9NO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14H
JDDNJJBXFOLPKX-UHFFFAOYSA-N
CSID:12872, http://www.chemspider.com/Chemical-Structure.12872.html (accessed 03:55, May 22, 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) = 3.67 Log Kow (Exper. database match) = 3.71 Exper. Ref: Schwarzenbach,RP et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.25 (Adapted Stein & Brown method) Melting Pt (deg C): 138.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-007 (Modified Grain method) Subcooled liquid VP: 7.81E-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): 24.76 log Kow used: 3.71 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8.37 mg/L (20 deg C) Exper. Ref: SCHWARZENBACH,RP ET AL (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9914 mg/L Wat Sol (Exper. database match) = 8.37 Exper. Ref: SCHWARZENBACH,RP ET AL (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.37E-007 atm-m3/mole Group Method: 4.35E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.347E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (exp database) Log Kaw used: -4.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5839 Biowin2 (Non-Linear Model) : 0.5379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6324 (weeks-months) Biowin4 (Primary Survey Model) : 3.4734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0143 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1575 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): 0.00104 Pa (7.81E-006 mm Hg) Log Koa (Koawin est ): 8.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00288 Octanol/air (Koa) model: 5.73E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0943 Mackay model : 0.187 Octanol/air (Koa) model: 0.00456 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6114 E-12 cm3/molecule-sec Half-Life = 1.906 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.873 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.192E+004 Log Koc: 4.076 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 = 2.157 (BCF = 143.4) log Kow used: 3.71 (expkow database) Volatilization from Water: Henry LC: 5.37E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1601 hours (66.71 days) Half-Life from Model Lake : 1.759E+004 hours (732.8 days) Removal In Wastewater Treatment: Total removal: 18.78 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.52 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.8 45.7 1000 Water 15.5 900 1000 Soil 81.8 1.8e+003 1000 Sediment 1.85 8.1e+003 0 Persistence Time: 1.26e+003 hr
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