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2,3-Dimesityl-2-cyclopropen-1-one
Cc1cc(c(c(c1)C)c2c(c2=O)c3c(cc(cc3C)C)C)C
InChI=1S/C21H22O/c1-11-7-13(3)17(14(4)8-11)19-20(21(19)22)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
LXCSCXXFUGZMQN-UHFFFAOYSA-N
CSID:2015684, http://www.chemspider.com/Chemical-Structure.2015684.html (accessed 07:33, Apr 25, 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) = 6.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.65 (Adapted Stein & Brown method) Melting Pt (deg C): 161.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-007 (Modified Grain method) Subcooled liquid VP: 4.09E-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): 0.03642 log Kow used: 6.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0031817 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 : 1.98E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.710E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.54 (KowWin est) Log Kaw used: -6.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9441 Biowin2 (Non-Linear Model) : 0.8693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0858 (months ) Biowin4 (Primary Survey Model) : 2.9953 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2476 Biowin6 (MITI Non-Linear Model): 0.0629 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1682 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): 0.000545 Pa (4.09E-006 mm Hg) Log Koa (Koawin est ): 12.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0055 Octanol/air (Koa) model: 1.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.166 Mackay model : 0.306 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.5214 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.614 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): 0.236 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.184E+004 Log Koc: 4.856 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 = 4.334 (BCF = 2.159e+004) log Kow used: 6.54 (estimated) Volatilization from Water: Henry LC: 1.98E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.039E+004 hours (2100 days) Half-Life from Model Lake : 5.499E+005 hours (2.291E+004 days) Removal In Wastewater Treatment: Total removal: 93.49 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.71 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 0.00765 0.816 1000 Water 1.86 1.44e+003 1000 Soil 33.8 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 4.5e+003 hr
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