1,1',1''-(Chloromethanetriyl)tribenzene
c1ccc(cc1)C(c2ccccc2)(c3ccccc3)Cl
InChI=1S/C19H15Cl/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
JBWKIWSBJXDJDT-UHFFFAOYSA-N
CSID:6214, http://www.chemspider.com/Chemical-Structure.6214.html (accessed 15:18, Apr 20, 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) = 5.58 Log Kow (Exper. database match) = 5.25 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.24 (Adapted Stein & Brown method) Melting Pt (deg C): 123.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000154 (Modified Grain method) MP (exp database): 113.5 deg C BP (exp database): 310 deg C Subcooled liquid VP: 0.00115 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): 0.5348 log Kow used: 5.25 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014863 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.056E-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: -3.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7038 Biowin2 (Non-Linear Model) : 0.7050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2638 (weeks-months) Biowin4 (Primary Survey Model) : 3.2061 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0747 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2897 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): 0.153 Pa (0.00115 mm Hg) Log Koa (Koawin est ): 8.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E-005 Octanol/air (Koa) model: 7.85E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000706 Mackay model : 0.00156 Octanol/air (Koa) model: 0.00624 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8873 E-12 cm3/molecule-sec Half-Life = 0.830 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.960 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.958E+005 Log Koc: 5.843 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: 1.36E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 73.58 hours (3.066 days) Half-Life from Model Lake : 942.7 hours (39.28 days) Removal In Wastewater Treatment: Total removal: 84.22 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.42 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.483 19.9 1000 Water 9.21 900 1000 Soil 54.5 1.8e+003 1000 Sediment 35.8 8.1e+003 0 Persistence Time: 1.59e+003 hr
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