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2,4-Dichloro-6-[(4,5-dichloro-3-nitro-1H-pyrrol-2-yl)methyl]phenol
c1c(cc(c(c1Cc2c(c(c([nH]2)Cl)Cl)[N+](=O)[O-])O)Cl)Cl
InChI=1S/C11H6Cl4N2O3/c12-5-1-4(10(18)6(13)3-5)2-7-9(17(19)20)8(14)11(15)16-7/h1,3,16,18H,2H2
ZIOBWQJYKHDNKP-UHFFFAOYSA-N
CSID:117580, http://www.chemspider.com/Chemical-Structure.117580.html (accessed 11:55, Apr 25, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.44 (Adapted Stein & Brown method) Melting Pt (deg C): 193.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-010 (Modified Grain method) Subcooled liquid VP: 4.54E-008 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): 0.4302 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.362E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -11.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2862 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3980 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5355 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4849 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2190 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): 6.05E-006 Pa (4.54E-008 mm Hg) Log Koa (Koawin est ): 16.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.496 Octanol/air (Koa) model: 6.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7410 E-12 cm3/molecule-sec Half-Life = 1.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.723E+004 Log Koc: 4.941 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 = 2.788 (BCF = 613.8) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.105E+010 hours (4.603E+008 days) Half-Life from Model Lake : 1.205E+011 hours (5.021E+009 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 3.72e-006 26.4 1000 Water 2.82 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 15.3 3.89e+004 0 Persistence Time: 9.6e+003 hr
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