- Double-bond stereo
- 4 of 6 defined stereocentres
(1R,3S,5Z)-5-[(2E)-2-{(7aR)-1-[(2R)-1-{[3-(2-Hydroxy-2-propanyl)phenyl]sulfanyl}-2-propanyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylene-1,3-cyclohexanediol
O[C@@H]1CC(\C(=C)[C@@H](O)C1)=C\C=C2/CCC[C@]4(C2CCC4[C@@H](C)CSc3cc(ccc3)C(O)(C)C)C
InChI=1S/C31H44O3S/c1-20(19-35-26-10-6-9-24(17-26)30(3,4)34)27-13-14-28-22(8-7-15-31(27,28)5)11-12-23-16-25(32)18-29(33)21(23)2/h6,9-12,17,20,25,27-29,32-34H,2,7-8,13-16,18-19H2,1,3-5H3/b22-11+,23-12-/t20-,25+,27?,28?,29-,31+/m0/s1
FWRFAYZHYQBYOY-GXQDBZGSSA-N
CSID:7981616, http://www.chemspider.com/Chemical-Structure.7981616.html (accessed 17:43, 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) = 8.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.62 (Adapted Stein & Brown method) Melting Pt (deg C): 261.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-017 (Modified Grain method) Subcooled liquid VP: 6.06E-015 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): 4.661e-005 log Kow used: 8.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0046199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.202E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.44 (KowWin est) Log Kaw used: -7.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4607 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9971 (months ) Biowin4 (Primary Survey Model) : 3.0831 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0623 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3831 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): 8.08E-013 Pa (6.06E-015 mm Hg) Log Koa (Koawin est ): 16.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+006 Octanol/air (Koa) model: 5.35E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 337.2275 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.837 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 : 2.242E+006 Log Koc: 6.351 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 = 2.838 (BCF = 688.5) log Kow used: 8.44 (estimated) Volatilization from Water: Henry LC: 3.09E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.223E+006 hours (1.76E+005 days) Half-Life from Model Lake : 4.607E+007 hours (1.92E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00108 0.106 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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