- Double-bond stereo
- 7 of 7 defined stereocentres
(1R,3S,5E)-5-[(2E)-2-{(1R,3aS,7aS)-1-[(2R,3E,5R)-5-Hydroxy-6-methyl-3-hepten-2-yl]-7a-methyloctahydro-5H-inden-5-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol
C[C@H](/C=C/[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC/C(=C\C=C\3/C[C@H](C[C@@H](C3=C)O)O)/C2)C
InChI=1S/C27H42O3/c1-17(2)25(29)11-6-18(3)24-10-9-22-14-20(12-13-27(22,24)5)7-8-21-15-23(28)16-26(30)19(21)4/h6-8,11,17-18,22-26,28-30H,4,9-10,12-16H2,1-3,5H3/b11-6+,20-7+,21-8+/t18-,22+,23-,24-,25+,26+,27+/m1/s1
REQQGRCFYKWEJJ-FOOKDHRWSA-N
CSID:4943064, http://www.chemspider.com/Chemical-Structure.4943064.html (accessed 15:34, Mar 28, 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) = 7.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.01 (Adapted Stein & Brown method) Melting Pt (deg C): 217.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-014 (Modified Grain method) Subcooled liquid VP: 5.3E-012 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): 0.001304 log Kow used: 7.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57753 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 : 2.70E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.950E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.35 (KowWin est) Log Kaw used: -4.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8424 Biowin2 (Non-Linear Model) : 0.2229 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5507 (weeks-months) Biowin4 (Primary Survey Model) : 3.4844 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1043 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0391 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): 7.07E-010 Pa (5.3E-012 mm Hg) Log Koa (Koawin est ): 12.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E+003 Octanol/air (Koa) model: 0.498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 366.6297 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 374.2297 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.005 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.579 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 236.583740 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 243.583740 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.975 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.775 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.227E+005 Log Koc: 5.089 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 = 4.326 (BCF = 2.118e+004) log Kow used: 7.35 (estimated) Volatilization from Water: Henry LC: 2.7E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4418 hours (184.1 days) Half-Life from Model Lake : 4.836E+004 hours (2015 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00156 0.0997 1000 Water 2.02 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.06e+003 hr
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