Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(3E)-4-[(1S,4S,6R)-1,4-Dihydroxy-2,2,6-trimethylcyclohexyl]-3-buten-2-one
C[C@@H]1C[C@@H](CC([C@]1(/C=C/C(=O)C)O)(C)C)O
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9,11,15-16H,7-8H2,1-4H3/b6-5+/t9-,11+,13-/m1/s1
CWLKAPCFJXJCEO-SGEPYOGPSA-N
CSID:4946565, http://www.chemspider.com/Chemical-Structure.4946565.html (accessed 23:18, Apr 23, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.93 (Adapted Stein & Brown method) Melting Pt (deg C): 104.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-006 (Modified Grain method) Subcooled liquid VP: 6.54E-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): 1031 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10692 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 : 2.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.119E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -8.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4375 Biowin2 (Non-Linear Model) : 0.0480 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4123 (weeks-months) Biowin4 (Primary Survey Model) : 3.3216 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5313 Biowin6 (MITI Non-Linear Model): 0.2644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7180 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): 0.000872 Pa (6.54E-006 mm Hg) Log Koa (Koawin est ): 9.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00344 Octanol/air (Koa) model: 0.00142 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.216 Octanol/air (Koa) model: 0.102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.8101 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 80.6501 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.739 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.591 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.236250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.851 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.425 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.163 (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 = 0.643 (BCF = 4.4) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 2.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.78E+006 hours (1.575E+005 days) Half-Life from Model Lake : 4.124E+007 hours (1.718E+006 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.00275 3.38 1000 Water 28.2 900 1000 Soil 71.7 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.28e+003 hr
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