3-Chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
c1cc(c(c(c1)Cl)[N+](=O)[O-])c2c[nH]cc2Cl
InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H
QJBZDBLBQWFTPZ-UHFFFAOYSA-N
CSID:13314, http://www.chemspider.com/Chemical-Structure.13314.html (accessed 11:26, Mar 29, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.70 (Adapted Stein & Brown method) Melting Pt (deg C): 150.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-006 (Modified Grain method) MP (exp database): 124.5 deg C Subcooled liquid VP: 1.48E-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): 5.527 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-009 atm-m3/mole Group Method: 3.70E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.241E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -7.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0447 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0483 (months ) Biowin4 (Primary Survey Model) : 3.0378 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1868 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6597 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): 0.00197 Pa (1.48E-005 mm Hg) Log Koa (Koawin est ): 10.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00152 Octanol/air (Koa) model: 0.0223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0521 Mackay model : 0.108 Octanol/air (Koa) model: 0.641 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8356 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0802 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.091E+004 Log Koc: 4.038 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 = 2.187 (BCF = 153.9) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 3.7E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.537E+005 hours (1.057E+004 days) Half-Life from Model Lake : 2.768E+006 hours (1.153E+005 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.0166 7.82 1000 Water 9.22 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 1.49 1.3e+004 0 Persistence Time: 2.71e+003 hr
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