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2-Chloro-N,N-bis(2-chloroethyl)-4-nitroaniline
Clc1cc(ccc1N(CCCl)CCCl)[N+]([O-])=O
InChI=1S/C10H11Cl3N2O2/c11-3-5-14(6-4-12)10-2-1-8(15(16)17)7-9(10)13/h1-2,7H,3-6H2
AQEKUPQXKKCXIO-UHFFFAOYSA-N
CSID:9026865, http://www.chemspider.com/Chemical-Structure.9026865.html (accessed 07:37, May 18, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.72 (Adapted Stein & Brown method) Melting Pt (deg C): 143.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-006 (Modified Grain method) Subcooled liquid VP: 2.43E-005 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): 1.227 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5482 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.48E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.946E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -5.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3096 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5642 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6555 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2149 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0668 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): 0.00324 Pa (2.43E-005 mm Hg) Log Koa (Koawin est ): 10.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000926 Octanol/air (Koa) model: 0.0055 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0324 Mackay model : 0.069 Octanol/air (Koa) model: 0.305 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4750 E-12 cm3/molecule-sec Half-Life = 0.857 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.289 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0507 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1866 Log Koc: 3.271 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 = 2.920 (BCF = 830.9) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 5.48E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.843E+004 hours (768 days) Half-Life from Model Lake : 2.012E+005 hours (8384 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.0528 20.6 1000 Water 4.04 4.32e+003 1000 Soil 86 8.64e+003 1000 Sediment 9.9 3.89e+004 0 Persistence Time: 7.01e+003 hr
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