- Double-bond stereo
- 6 of 6 defined stereocentres
(3R,5S)-3-[(E)-{(1R,3aS,7aR)-1-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-7a-methyloctahydro-4H-inden-4-ylidene}methyl]-1,3,4,5,6,7-hexahydro-2-benzothiophene-5-ol 2,2-dioxide
O=S2(=O)[C@@H](/C1=C(/CC[C@H](O)C1)C2)\C=C3/CCC[C@]4(C)[C@@H]([C@H](C)CCCC(O)(C)C)CC[C@@H]34
InChI=1S/C27H44O4S/c1-18(7-5-13-26(2,3)29)23-11-12-24-19(8-6-14-27(23,24)4)15-25-22-16-21(28)10-9-20(22)17-32(25,30)31/h15,18,21,23-25,28-29H,5-14,16-17H2,1-4H3/b19-15+/t18-,21+,23-,24+,25-,27-/m1/s1
MUPXZOBTFTXPRP-WAEAIGQRSA-N
CSID:7826382, http://www.chemspider.com/Chemical-Structure.7826382.html (accessed 05:15, Apr 20, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.06 (Adapted Stein & Brown method) Melting Pt (deg C): 239.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-015 (Modified Grain method) Subcooled liquid VP: 8.29E-013 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): 0.004801 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.78E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.043E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -7.709 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.029 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3172 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9080 (months ) Biowin4 (Primary Survey Model) : 2.9998 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0413 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1016 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): 1.11E-010 Pa (8.29E-013 mm Hg) Log Koa (Koawin est ): 14.029 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+004 Octanol/air (Koa) model: 26.2 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 = 246.9776 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.000000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.124 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.279E+004 Log Koc: 4.516 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 = 4.168 (BCF = 1.471e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 4.78E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.64E+006 hours (1.1E+005 days) Half-Life from Model Lake : 2.881E+007 hours (1.2E+006 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 0.00167 0.145 1000 Water 2.23 1.44e+003 1000 Soil 33.5 2.88e+003 1000 Sediment 64.3 1.3e+004 0 Persistence Time: 4.16e+003 hr
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