Try beta.chemspider
1-(2,3,5,6-Tetrachlorophenyl)ethanone
CC(=O)c1c(c(cc(c1Cl)Cl)Cl)Cl
InChI=1S/C8H4Cl4O/c1-3(13)6-7(11)4(9)2-5(10)8(6)12/h2H,1H3
WZBOYUFSFSTZHS-UHFFFAOYSA-N
CSID:2797788, http://www.chemspider.com/Chemical-Structure.2797788.html (accessed 03:19, May 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.30 (Adapted Stein & Brown method) Melting Pt (deg C): 85.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000456 (Modified Grain method) Subcooled liquid VP: 0.00173 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): 4.999 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-006 atm-m3/mole Group Method: 5.73E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.096E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -3.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0981 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7803 (months ) Biowin4 (Primary Survey Model) : 2.7920 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0958 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3399 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): 0.231 Pa (0.00173 mm Hg) Log Koa (Koawin est ): 8.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-005 Octanol/air (Koa) model: 3.61E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00047 Mackay model : 0.00104 Octanol/air (Koa) model: 0.00288 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1367 E-12 cm3/molecule-sec Half-Life = 78.261 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 345.2 Log Koc: 2.538 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 = 1.734 (BCF = 54.17) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 5.73E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 165.7 hours (6.906 days) Half-Life from Model Lake : 1943 hours (80.95 days) Removal In Wastewater Treatment: Total removal: 42.72 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.12 percent Total to Air: 0.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.69 1.88e+003 1000 Water 12.3 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 6.76 1.3e+004 0 Persistence Time: 1.81e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight