- Double-bond stereo
- 3 of 4 defined stereocentres
(3E)-3-[(2E)-2-{(1R,3aR,7aS)-1-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-2-methylene-1,5-pentanediol
CC(CCCC(C)(C)O)[C@H]1CC[C@H]\2[C@]1(CCC/C2=C\C=C(/CCO)\C(=C)CO)C
InChI=1S/C26H44O3/c1-19(8-6-15-25(3,4)29)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21(14-17-27)20(2)18-28/h10-11,19,23-24,27-29H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11+/t19?,23-,24-,26+/m1/s1
PDCWVQZLMVLGLG-SHAYHDQHSA-N
CSID:4948081, http://www.chemspider.com/Chemical-Structure.4948081.html (accessed 13:09, Apr 19, 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) = 7.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.22 (Adapted Stein & Brown method) Melting Pt (deg C): 203.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-013 (Modified Grain method) Subcooled liquid VP: 1.63E-011 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): 0.001449 log Kow used: 7.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28607 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 : 5.25E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.753E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.37 (KowWin est) Log Kaw used: -4.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5045 Biowin2 (Non-Linear Model) : 0.0189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2007 (months ) Biowin4 (Primary Survey Model) : 3.2160 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3616 Biowin6 (MITI Non-Linear Model): 0.0597 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7103 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): 2.17E-009 Pa (1.63E-011 mm Hg) Log Koa (Koawin est ): 12.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+003 Octanol/air (Koa) model: 0.268 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.0160 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.104 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.705E+004 Log Koc: 4.826 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 = 4.300 (BCF = 1.994e+004) log Kow used: 7.37 (estimated) Volatilization from Water: Henry LC: 5.25E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2245 hours (93.56 days) Half-Life from Model Lake : 2.466E+004 hours (1028 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00111 0.108 1000 Water 1.47 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.63e+003 hr
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