- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,3Z)-3-[(2Z)-2-{(1R,3aS,7aS)-1-[(2R)-6-Hydroxy-6-methyl-2-heptanyl]-7a-methyloctahydro-5H-inden-5-ylidene}ethylidene]-4-methylenecyclohexyl hydrogen sulfate
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC/C(=C/C=C\3/C[C@H](CCC3=C)OS(=O)(=O)O)/C2)C
InChI=1S/C27H44O5S/c1-19-8-12-24(32-33(29,30)31)18-22(19)10-9-21-14-16-27(5)23(17-21)11-13-25(27)20(2)7-6-15-26(3,4)28/h9-10,20,23-25,28H,1,6-8,11-18H2,2-5H3,(H,29,30,31)/b21-9-,22-10-/t20-,23+,24+,25-,27+/m1/s1
UDUUTSLXXOJCED-QERGGUDLSA-N
CSID:4943284, http://www.chemspider.com/Chemical-Structure.4943284.html (accessed 06:52, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.62 (Adapted Stein & Brown method) Melting Pt (deg C): 250.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-016 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 0.003333 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.034E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -8.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1508 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7126 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8473 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2636 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3744 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): 2.05E-011 Pa (1.54E-013 mm Hg) Log Koa (Koawin est ): 15.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+005 Octanol/air (Koa) model: 581 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 = 263.0453 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.277 Min Ozone Reaction: OVERALL Ozone Rate Constant = 41.616249 E-17 cm3/molecule-sec Half-Life = 0.028 Days (at 7E11 mol/cm3) Half-Life = 39.654 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 : 2.097E+006 Log Koc: 6.322 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 = 1.750 (BCF = 56.23) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 2.54E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.054E+007 hours (2.106E+006 days) Half-Life from Model Lake : 5.513E+008 hours (2.297E+007 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.00189 0.394 1000 Water 1.13 4.32e+003 1000 Soil 43.1 8.64e+003 1000 Sediment 55.8 3.89e+004 0 Persistence Time: 9.78e+003 hr
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