Try beta.chemspider
Triphenylacetic acid
c1ccc(cc1)C(c2ccccc2)(c3ccccc3)C(=O)O
InChI=1S/C20H16O2/c21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22)
DCYGAPKNVCQNOE-UHFFFAOYSA-N
CSID:62214, http://www.chemspider.com/Chemical-Structure.62214.html (accessed 15:29, May 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.25 (Adapted Stein & Brown method) Melting Pt (deg C): 170.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-006 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): 3.235 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 50 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.45159 mg/L Wat Sol (Exper. database match) = 50.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.765E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -7.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8833 Biowin2 (Non-Linear Model) : 0.9620 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7805 (weeks ) Biowin4 (Primary Survey Model) : 3.6785 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2264 Biowin6 (MITI Non-Linear Model): 0.0785 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0883 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 12.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.4073 E-12 cm3/molecule-sec Half-Life = 0.798 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.917E+004 Log Koc: 4.593 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 = 0.500 (BCF = 3.162) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.452E+006 hours (1.438E+005 days) Half-Life from Model Lake : 3.766E+007 hours (1.569E+006 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00924 19.1 1000 Water 14 360 1000 Soil 77 720 1000 Sediment 8.92 3.24e+003 0 Persistence Time: 849 hr
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