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Nitrosobenzene
c1ccc(cc1)N=O
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
NLRKCXQQSUWLCH-UHFFFAOYSA-N
CSID:10989, http://www.chemspider.com/Chemical-Structure.10989.html (accessed 06:16, Jun 1, 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) = 1.86 Log Kow (Exper. database match) = 2.01 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 134.15 (Adapted Stein & Brown method) Melting Pt (deg C): -6.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99 (Modified Grain method) MP (exp database): 68.5 deg C BP (exp database): 58 @ 18 mm Hg deg C Subcooled liquid VP: 7.66 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): 2136 log Kow used: 2.01 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 397.98 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.64E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.973E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (exp database) Log Kaw used: -2.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8246 Biowin2 (Non-Linear Model) : 0.9640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9845 (weeks ) Biowin4 (Primary Survey Model) : 3.6981 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4346 Biowin6 (MITI Non-Linear Model): 0.5085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5771 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): 1.02E+003 Pa (7.66 mm Hg) Log Koa (Koawin est ): 4.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.94E-009 Octanol/air (Koa) model: 1.09E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.06E-007 Mackay model : 2.35E-007 Octanol/air (Koa) model: 8.71E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4165 E-12 cm3/molecule-sec Half-Life = 0.861 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.337 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.71E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.53 Log Koc: 1.937 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 = 0.848 (BCF = 7.042) log Kow used: 2.01 (expkow database) Volatilization from Water: Henry LC: 5.64E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.8 hours Half-Life from Model Lake : 215.5 hours (8.979 days) Removal In Wastewater Treatment: Total removal: 5.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.11 percent Total to Air: 2.91 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.71 20.7 1000 Water 30.8 360 1000 Soil 66.4 720 1000 Sediment 0.11 3.24e+003 0 Persistence Time: 368 hr
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