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- Double-bond stereo
- 3 of 9 defined stereocentres
(3S,10R,13R)-17-[(2S,3E)-5-Isopropyl-6-methylene-3-octen-2-yl]-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CCC(=C)C(/C=C/C(C)C1CCC2C3C\C=C4\C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C
InChI=1S/C31H50O/c1-8-21(4)25(20(2)3)11-9-22(5)27-13-14-28-26-12-10-23-19-24(32)15-17-30(23,6)29(26)16-18-31(27,28)7/h9-11,20,22,24-29,32H,4,8,12-19H2,1-3,5-7H3/b11-9+/t22?,24-,25?,26?,27?,28?,29?,30-,31+/m0/s1
STYBCRIYKHUQIP-SSWWQKSQSA-N
CSID:10479963, http://www.chemspider.com/Chemical-Structure.10479963.html (accessed 01:47, May 6, 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) = 10.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.72 (Adapted Stein & Brown method) Melting Pt (deg C): 182.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-011 (Modified Grain method) Subcooled liquid VP: 1.35E-009 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): 8.485e-006 log Kow used: 10.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00018349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.116E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.33 (KowWin est) Log Kaw used: -1.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.114 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3295 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9653 (months ) Biowin4 (Primary Survey Model) : 3.0373 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1459 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7791 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): 1.8E-007 Pa (1.35E-009 mm Hg) Log Koa (Koawin est ): 12.114 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.7 Octanol/air (Koa) model: 0.319 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.8085 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 243.4085 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.544 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.527 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 21.593750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 28.593750 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.274 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.962 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.38E+007 Log Koc: 7.140 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 = 0.500 (BCF = 3.162) log Kow used: 10.33 (estimated) Volatilization from Water: Henry LC: 0.000402 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.188 hours Half-Life from Model Lake : 232.2 hours (9.676 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00579 0.587 1000 Water 1.39 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.71e+003 hr
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