Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(2E)-3-[(2R,4aR,8aR)-8a-Hydroxy-4a-methyl-8-methylenedecahydro-2-naphthalenyl]acrylic acid
C[C@]12CCCC(=C)[C@@]1(C[C@@H](CC2)/C=C/C(=O)O)O
InChI=1S/C15H22O3/c1-11-4-3-8-14(2)9-7-12(5-6-13(16)17)10-15(11,14)18/h5-6,12,18H,1,3-4,7-10H2,2H3,(H,16,17)/b6-5+/t12-,14-,15-/m1/s1
OKSWDWBXHMOVCG-CGQSYGMKSA-N
CSID:10214217, http://www.chemspider.com/Chemical-Structure.10214217.html (accessed 23:22, May 17, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.80 (Adapted Stein & Brown method) Melting Pt (deg C): 140.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.89E-008 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 191.7 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 141.72 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 : 6.39E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.184E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -8.583 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3332 Biowin2 (Non-Linear Model) : 0.0339 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5863 (weeks-months) Biowin4 (Primary Survey Model) : 3.5652 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4397 Biowin6 (MITI Non-Linear Model): 0.2066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6999 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 12.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 0.304 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.0688 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 88.7288 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.491 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.447 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.706250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-] Half-Life = 16.120 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 63.8 Log Koc: 1.805 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: 3.51 (estimated) Volatilization from Water: Henry LC: 6.39E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.45E+007 hours (6.04E+005 days) Half-Life from Model Lake : 1.581E+008 hours (6.59E+006 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.000912 2.52 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.864 8.1e+003 0 Persistence Time: 1.83e+003 hr
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