- Double-bond stereo
- 2 of 2 defined stereocentres
(2E)-2-(Hydroxymethyl)-3-[(1S,6S)-3-(hydroxymethyl)-6-isopropyl-2-cyclohexen-1-yl]acrylic acid
CC(C)[C@@H]1CCC(=C[C@H]1/C=C(\CO)/C(=O)O)CO
InChI=1S/C14H22O4/c1-9(2)13-4-3-10(7-15)5-11(13)6-12(8-16)14(17)18/h5-6,9,11,13,15-16H,3-4,7-8H2,1-2H3,(H,17,18)/b12-6+/t11-,13-/m0/s1
SLVSUVFUFJKMCV-MZGZCWAVSA-N
CSID:4944013, http://www.chemspider.com/Chemical-Structure.4944013.html (accessed 13:12, Nov 28, 2023)
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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.28 (Adapted Stein & Brown method) Melting Pt (deg C): 157.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.42E-010 (Modified Grain method) Subcooled liquid VP: 2.15E-008 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): 223 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7934.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.414E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -9.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0166 Biowin2 (Non-Linear Model) : 0.9069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3217 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1253 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5847 Biowin6 (MITI Non-Linear Model): 0.3533 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7072 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.87E-006 Pa (2.15E-008 mm Hg) Log Koa (Koawin est ): 12.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05 Octanol/air (Koa) model: 0.697 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.9319 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.944 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.981 (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 = 0.500 (BCF = 3.162) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 5.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.679E+008 hours (6.997E+006 days) Half-Life from Model Lake : 1.832E+009 hours (7.633E+007 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00706 0.423 1000 Water 20 208 1000 Soil 79.8 416 1000 Sediment 0.187 1.87e+003 0 Persistence Time: 433 hr
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