Try beta.chemspider
1,1'-Oxybis(4-chlorobenzene)
c1cc(ccc1Oc2ccc(cc2)Cl)Cl
InChI=1S/C12H8Cl2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H
URUJZHZLCCIILC-UHFFFAOYSA-N
CSID:16210, http://www.chemspider.com/Chemical-Structure.16210.html (accessed 22:58, Jul 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) = 5.34 Log Kow (Exper. database match) = 5.25 Exper. Ref: Kurz,J & Ballschmiter,K (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.97 (Adapted Stein & Brown method) Melting Pt (deg C): 91.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000881 (Modified Grain method) MP (exp database): 30 deg C BP (exp database): 313 deg C VP (exp database): 4.96E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000556 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): 0.8921 log Kow used: 5.25 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 3.79 mg/L (25 deg C) Exper. Ref: KURZ,J & BALLSCHMITER,K (1999) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.329 mg/L Wat Sol (Exper. database match) = 3.79 Exper. Ref: KURZ,J & BALLSCHMITER,K (1999) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-005 atm-m3/mole Group Method: 2.03E-004 atm-m3/mole Exper Database: 4.62E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.107E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (exp database) Log Kaw used: -2.724 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4008 Biowin2 (Non-Linear Model) : 0.1025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1995 (months ) Biowin4 (Primary Survey Model) : 3.2492 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2741 Biowin6 (MITI Non-Linear Model): 0.0737 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5539 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): 0.0741 Pa (0.000556 mm Hg) Log Koa (Koawin est ): 7.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05E-005 Octanol/air (Koa) model: 2.31E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00146 Mackay model : 0.00323 Octanol/air (Koa) model: 0.00185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1766 E-12 cm3/molecule-sec Half-Life = 4.914 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 58.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6738 Log Koc: 3.829 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 = 3.343 (BCF = 2200) log Kow used: 5.25 (expkow database) Volatilization from Water: Henry LC: 4.62E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 21.17 hours Half-Life from Model Lake : 360.6 hours (15.03 days) Removal In Wastewater Treatment: Total removal: 84.27 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.29 percent Total to Air: 0.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.999 118 1000 Water 6.52 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 33.9 1.3e+004 0 Persistence Time: 2.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight