Try beta.chemspider
2,4,5,6-Tetrachloroisophthalonitrile
C(#N)c1c(c(c(c(c1Cl)Cl)Cl)C#N)Cl
InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
CRQQGFGUEAVUIL-UHFFFAOYSA-N
CSID:13861400, http://www.chemspider.com/Chemical-Structure.13861400.html (accessed 11:06, Apr 26, 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) = 3.66 Log Kow (Exper. database match) = 3.05 Exper. Ref: Krawchuk,BP & Webster,GRB (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.86 (Adapted Stein & Brown method) Melting Pt (deg C): 131.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.72E-007 (Modified Grain method) MP (exp database): 250 deg C BP (exp database): 350 deg C VP (exp database): 5.70E-07 mm Hg at 25 deg C Subcooled liquid VP: 9.58E-005 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 26.01 log Kow used: 3.05 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.6 mg/L (25 deg C) Exper. Ref: WORTHING,CR & WALKER,SB (1987) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67934 mg/L Wat Sol (Exper. database match) = 0.60 Exper. Ref: WORTHING,CR & WALKER,SB (1987) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.52E-007 atm-m3/mole Group Method: 1.94E-007 atm-m3/mole Exper Database: 2.00E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.349E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (exp database) Log Kaw used: -4.087 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5053 Biowin2 (Non-Linear Model) : 0.6127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6204 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6723 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0890 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7730 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): 0.0128 Pa (9.58E-005 mm Hg) Log Koa (Koawin est ): 7.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000235 Octanol/air (Koa) model: 3.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00841 Mackay model : 0.0184 Octanol/air (Koa) model: 0.000269 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0062 E-12 cm3/molecule-sec Half-Life = 1731.094 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2392 Log Koc: 3.379 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 = 1.648 (BCF = 44.51) log Kow used: 3.05 (expkow database) Volatilization from Water: Henry LC: 2E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 479 hours (19.96 days) Half-Life from Model Lake : 5363 hours (223.4 days) Removal In Wastewater Treatment: Total removal: 6.24 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 percent Total to Air: 0.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.498 4.15e+004 1000 Water 8.29 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 0.265 3.89e+004 0 Persistence Time: 4.56e+003 hr
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