Try beta.chemspider
1,3-Dichloro-2,4,5,6-tetrafluorobenzene
c1(c(c(c(c(c1F)Cl)F)Cl)F)F
InChI=1S/C6Cl2F4/c7-1-3(9)2(8)5(11)6(12)4(1)10
LFIJIYWQWRQWQC-UHFFFAOYSA-N
CSID:64138, http://www.chemspider.com/Chemical-Structure.64138.html (accessed 07:40, Aug 1, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 154.92 (Adapted Stein & Brown method) Melting Pt (deg C): 6.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.35 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.49E-003 atm-m3/mole Group Method: 2.45E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.098E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -0.649 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.9615 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6743 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2550 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1426 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0315 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): 388 Pa (2.91 mm Hg) Log Koa (Koawin est ): 4.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E-009 Octanol/air (Koa) model: 1.32E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.79E-007 Mackay model : 6.19E-007 Octanol/air (Koa) model: 1.05E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1103 E-12 cm3/molecule-sec Half-Life = 96.998 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.49E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3380 Log Koc: 3.529 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 = 2.444 (BCF = 278.2) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 0.245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.514 hours Half-Life from Model Lake : 140.6 hours (5.858 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.11 percent Total biodegradation: 0.07 percent Total sludge adsorption: 19.65 percent Total to Air: 79.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 32.5 2.33e+003 1000 Water 34.3 4.32e+003 1000 Soil 15.1 8.64e+003 1000 Sediment 18.2 3.89e+004 0 Persistence Time: 266 hr
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