Try beta.chemspider
- 1 of 1 defined stereocentres
2,4-Dichloro-6-[(S)-(4,5-dichloro-3-nitro-1H-pyrrol-2-yl)(hydroxy)methyl]phenol
C1=C(C=C(C(=C1[C@@H](C2=C(C(=C(N2)Cl)Cl)[N+](=O)[O-])O)O)Cl)Cl
InChI=1S/C11H6Cl4N2O4/c12-3-1-4(9(18)5(13)2-3)10(19)7-8(17(20)21)6(14)11(15)16-7/h1-2,10,16,18-19H/t10-/m0/s1
WKEODUMIDZIAED-JTQLQIEISA-N
CSID:9535685, http://www.chemspider.com/Chemical-Structure.9535685.html (accessed 20:32, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.15 (Adapted Stein & Brown method) Melting Pt (deg C): 208.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-012 (Modified Grain method) Subcooled liquid VP: 3.24E-010 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): 7.079 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.249 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.510E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -15.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1897 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5975 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7104 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3254 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9314 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): 4.32E-008 Pa (3.24E-010 mm Hg) Log Koa (Koawin est ): 19.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.4 Octanol/air (Koa) model: 5.31E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3450 E-12 cm3/molecule-sec Half-Life = 0.697 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.364 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4453 Log Koc: 3.649 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 = 0.954 (BCF = 8.986) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 3.66E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.085E+014 hours (1.286E+013 days) Half-Life from Model Lake : 3.366E+015 hours (1.402E+014 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 2.47e-008 16.7 1000 Water 4.79 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.535 3.89e+004 0 Persistence Time: 7.59e+003 hr
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