Try beta.chemspider
2,2',5-Trichlorobiphenyl
c1ccc(c(c1)c2cc(ccc2Cl)Cl)Cl
InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H
DCMURXAZTZQAFB-UHFFFAOYSA-N
CSID:34664, http://www.chemspider.com/Chemical-Structure.34664.html (accessed 08:41, Apr 23, 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) = 5.69 Log Kow (Exper. database match) = 5.55 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.70 (Adapted Stein & Brown method) Melting Pt (deg C): 100.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4E-005 (Modified Grain method) VP (exp database): 1.05E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00591 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): 0.391 log Kow used: 5.55 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.4 mg/L (25 deg C) Exper. Ref: SHIU,WY & MACKAY,D (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13991 mg/L Wat Sol (Exper. database match) = 0.40 Exper. Ref: SHIU,WY & MACKAY,D (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-004 atm-m3/mole Group Method: 2.62E-004 atm-m3/mole Exper Database: 2.50E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.467E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.55 (exp database) Log Kaw used: -1.991 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.541 Log Koa (experimental database): 7.600 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0777 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0102 (months ) Biowin4 (Primary Survey Model) : 2.9801 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0220 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0387 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): 0.788 Pa (0.00591 mm Hg) Log Koa (Exp database): 7.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.81E-006 Octanol/air (Koa) model: 9.77E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000137 Mackay model : 0.000304 Octanol/air (Koa) model: 0.000781 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0908 E-12 cm3/molecule-sec Half-Life = 9.806 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 117.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000221 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.767E+004 Log Koc: 4.442 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 = 4.194 (BCF = 1.561e+004) log Kow used: 5.55 (expkow database) Volatilization from Water: Henry LC: 0.00025 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.396 hours Half-Life from Model Lake : 193.4 hours (8.06 days) Removal In Wastewater Treatment: Total removal: 89.03 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.65 percent Total to Air: 0.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.3 235 1000 Water 4.2 1.44e+003 1000 Soil 55 2.88e+003 1000 Sediment 39.5 1.3e+004 0 Persistence Time: 2.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight