Try beta.chemspider
- 1 of 1 defined stereocentres
(6'R)-6'-Hydroxy-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one
CC1=CC2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C
InChI=1S/C14H16O2/c1-8-6-10-9(2)14(4-5-14)13(3,16)12(15)11(10)7-8/h6-7,16H,4-5H2,1-3H3/t13-/m0/s1
HLAKJNQXUARACO-ZDUSSCGKSA-N
CSID:324633, http://www.chemspider.com/Chemical-Structure.324633.html (accessed 20:19, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.90 (Adapted Stein & Brown method) Melting Pt (deg C): 114.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-006 (Modified Grain method) Subcooled liquid VP: 1.83E-005 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): 100.7 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.791 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 : 5.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.754E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -3.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2835 Biowin2 (Non-Linear Model) : 0.0187 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2745 (weeks-months) Biowin4 (Primary Survey Model) : 3.2066 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3747 Biowin6 (MITI Non-Linear Model): 0.1827 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8501 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): 0.00244 Pa (1.83E-005 mm Hg) Log Koa (Koawin est ): 7.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00123 Octanol/air (Koa) model: 4.1E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0425 Mackay model : 0.0896 Octanol/air (Koa) model: 0.000328 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 221.3072 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.296 Hrs Fraction sorbed to airborne particulates (phi): 0.066 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.79 Log Koc: 1.791 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 = 2.062 (BCF = 115.3) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 5.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 152.8 hours (6.368 days) Half-Life from Model Lake : 1790 hours (74.6 days) Removal In Wastewater Treatment: Total removal: 15.50 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.02 percent Total to Air: 0.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0426 0.913 1000 Water 17.6 900 1000 Soil 80.8 1.8e+003 1000 Sediment 1.58 8.1e+003 0 Persistence Time: 1.05e+003 hr
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