2,3-Diphenyl-2-cyclopropen-1-one
c1ccc(cc1)c2c(c2=O)c3ccccc3
InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H
HCIBTBXNLVOFER-UHFFFAOYSA-N
CSID:58568, http://www.chemspider.com/Chemical-Structure.58568.html (accessed 12:12, Apr 18, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.98 (Adapted Stein & Brown method) Melting Pt (deg C): 109.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-005 (Modified Grain method) MP (exp database): 119 deg C Subcooled liquid VP: 0.000193 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): 67.58 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.076E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -6.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.597 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9124 Biowin2 (Non-Linear Model) : 0.9618 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7649 (weeks ) Biowin4 (Primary Survey Model) : 3.5377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2985 Biowin6 (MITI Non-Linear Model): 0.1988 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0737 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): 0.0257 Pa (0.000193 mm Hg) Log Koa (Koawin est ): 9.597 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000117 Octanol/air (Koa) model: 0.000971 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00419 Mackay model : 0.00924 Octanol/air (Koa) model: 0.072 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.1413 E-12 cm3/molecule-sec Half-Life = 0.624 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.488 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3665 Log Koc: 3.564 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 = 1.806 (BCF = 63.93) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.644E+004 hours (3185 days) Half-Life from Model Lake : 8.34E+005 hours (3.475E+004 days) Removal In Wastewater Treatment: Total removal: 8.48 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.0676 1.02 1000 Water 22 360 1000 Soil 77.3 720 1000 Sediment 0.593 3.24e+003 0 Persistence Time: 539 hr
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