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3',6'-Dihydroxy-2',2',4',6'-tetramethyl-2',3'-dihydrospiro[cyclopropane-1,5'-inden]-7'(6'H)-one
CC1=C2C(C(C=C2C(=O)C(C13CC3)(C)O)(C)C)O
InChI=1S/C15H20O3/c1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h7,12,17-18H,5-6H2,1-4H3
QVMDIQLUNODCTG-UHFFFAOYSA-N
CSID:91346, http://www.chemspider.com/Chemical-Structure.91346.html (accessed 17:44, Apr 24, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 369.49 (Adapted Stein & Brown method) Melting Pt (deg C): 147.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-008 (Modified Grain method) Subcooled liquid VP: 6.54E-007 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): 67.05 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99.169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.823E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -4.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2431 Biowin2 (Non-Linear Model) : 0.0065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1515 (months ) Biowin4 (Primary Survey Model) : 3.1364 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5148 Biowin6 (MITI Non-Linear Model): 0.2389 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0181 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): 8.72E-005 Pa (6.54E-007 mm Hg) Log Koa (Koawin est ): 7.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0344 Octanol/air (Koa) model: 1.46E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.554 Mackay model : 0.733 Octanol/air (Koa) model: 0.00117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.1826 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.261 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min Fraction sorbed to airborne particulates (phi): 0.644 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.605 (BCF = 40.3) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 4.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2302 hours (95.93 days) Half-Life from Model Lake : 2.525E+004 hours (1052 days) Removal In Wastewater Treatment: Total removal: 5.63 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0142 0.441 1000 Water 16.4 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.401 1.3e+004 0 Persistence Time: 1.5e+003 hr
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