Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,2R,4S)-1-[(1E,3R)-3-Hydroxy-1-buten-1-yl]-2,6,6-trimethyl-1,2,4-cyclohexanetriol
C[C@@H](O)/C=C/[C@@]1([C@@](C[C@H](C[C@]1(C)C)O)(O)C)O
InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10+,12-,13-/m1/s1
CTCKPFXFWVNGLG-HCSJXBKUSA-N
CSID:10364087, http://www.chemspider.com/Chemical-Structure.10364087.html (accessed 22:20, 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) = 0.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.45 (Adapted Stein & Brown method) Melting Pt (deg C): 134.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-008 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 1.018e+004 log Kow used: 0.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.242E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.47 (KowWin est) Log Kaw used: -7.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3969 Biowin2 (Non-Linear Model) : 0.0325 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3428 (weeks-months) Biowin4 (Primary Survey Model) : 3.2938 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5256 Biowin6 (MITI Non-Linear Model): 0.2801 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7328 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): 2.79E-005 Pa (2.09E-007 mm Hg) Log Koa (Koawin est ): 7.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 1.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 0.000926 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.8198 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.4198 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.588 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.452 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.2 Log Koc: 1.582 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 = 0.500 (BCF = 3.162) log Kow used: 0.47 (estimated) Volatilization from Water: Henry LC: 1.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.982E+005 hours (2.492E+004 days) Half-Life from Model Lake : 6.525E+006 hours (2.719E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0724 2.98 1000 Water 46.8 900 1000 Soil 53 1.8e+003 1000 Sediment 0.0925 8.1e+003 0 Persistence Time: 827 hr
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