Try beta.chemspider
1,3,5-Trichloro-2-nitrobenzene
c1c(cc(c(c1Cl)[N+](=O)[O-])Cl)Cl
InChI=1S/C6H2Cl3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
AEBJDOTVYMITIA-UHFFFAOYSA-N
CSID:27183, http://www.chemspider.com/Chemical-Structure.27183.html (accessed 05:35, May 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) = 3.74 Log Kow (Exper. database match) = 3.69 Exper. Ref: Niimi,AJ et al. (1989) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 290.91 (Adapted Stein & Brown method) Melting Pt (deg C): 87.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00114 (Modified Grain method) MP (exp database): 72 deg C Subcooled liquid VP: 0.00316 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): 9.145 log Kow used: 3.69 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.25 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.113 mg/L Wat Sol (Exper. database match) = 6.25 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.65E-006 atm-m3/mole Group Method: 2.74E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.714E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (exp database) Log Kaw used: -3.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.141 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2126 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9094 (months ) Biowin4 (Primary Survey Model) : 2.9166 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1142 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7757 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): 0.421 Pa (0.00316 mm Hg) Log Koa (Koawin est ): 7.141 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E-006 Octanol/air (Koa) model: 3.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000257 Mackay model : 0.000569 Octanol/air (Koa) model: 0.000272 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0848 E-12 cm3/molecule-sec Half-Life = 126.084 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 844.8 Log Koc: 2.927 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 = 2.141 (BCF = 138.5) log Kow used: 3.69 (expkow database) Volatilization from Water: Henry LC: 2.74E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 33.69 hours (1.404 days) Half-Life from Model Lake : 493.7 hours (20.57 days) Removal In Wastewater Treatment: Total removal: 19.23 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.78 percent Total to Air: 1.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.22 3.03e+003 1000 Water 12.6 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 1.75 1.3e+004 0 Persistence Time: 1.62e+003 hr
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