2-[(Trityloxy)methyl]cyclohexanone
c1ccc(cc1)C(c2ccccc2)(c3ccccc3)OCC4CCCCC4=O
InChI=1S/C26H26O2/c27-25-19-11-10-12-21(25)20-28-26(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-9,13-18,21H,10-12,19-20H2
LCFZWZMGTCKNIO-UHFFFAOYSA-N
CSID:91354, http://www.chemspider.com/Chemical-Structure.91354.html (accessed 17:47, Dec 9, 2023)
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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.99 (Adapted Stein & Brown method) Melting Pt (deg C): 193.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 6.19E-008 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): 0.0528 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.18E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.602E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -7.767 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4310 Biowin2 (Non-Linear Model) : 0.0787 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2032 (months ) Biowin4 (Primary Survey Model) : 3.1425 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0608 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3388 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): 8.25E-006 Pa (6.19E-008 mm Hg) Log Koa (Koawin est ): 13.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.363 Octanol/air (Koa) model: 8.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6064 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.440 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.828E+005 Log Koc: 5.451 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 = 3.759 (BCF = 5735) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 4.18E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.696E+006 hours (1.123E+005 days) Half-Life from Model Lake : 2.941E+007 hours (1.225E+006 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.0158 4.88 1000 Water 3.2 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 45.9 1.3e+004 0 Persistence Time: 4.4e+003 hr
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