Try beta.chemspider
1,3,5-Trichloro-2-nitrosobenzene
c1c(cc(c(c1Cl)N=O)Cl)Cl
InChI=1S/C6H2Cl3NO/c7-3-1-4(8)6(10-11)5(9)2-3/h1-2H
ASVJEKOYAPBKKG-UHFFFAOYSA-N
CSID:64121, http://www.chemspider.com/Chemical-Structure.64121.html (accessed 02:13, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.33 (Adapted Stein & Brown method) Melting Pt (deg C): 54.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0334 (Modified Grain method) Subcooled liquid VP: 0.0623 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): 22.12 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.181E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -3.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1001 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1143 (months ) Biowin4 (Primary Survey Model) : 3.0481 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1210 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5616 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): 8.31 Pa (0.0623 mm Hg) Log Koa (Koawin est ): 6.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E-007 Octanol/air (Koa) model: 1.66E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.3E-005 Mackay model : 2.89E-005 Octanol/air (Koa) model: 0.000132 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3551 E-12 cm3/molecule-sec Half-Life = 30.123 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.1E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 383.1 Log Koc: 2.583 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 = 2.223 (BCF = 167.3) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 2.29E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 38.57 hours (1.607 days) Half-Life from Model Lake : 542.4 hours (22.6 days) Removal In Wastewater Treatment: Total removal: 22.70 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.47 percent Total to Air: 0.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2 723 1000 Water 12.6 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 2.31 1.3e+004 0 Persistence Time: 1.64e+003 hr
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