- Double-bond stereo
- 9 of 9 defined stereocentres
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5R)-5-Ethyl-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
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)CC
InChI=1S/C30H48O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h9-11,21-22,24-28,31H,3,7-8,12-19H2,1-2,4-6H3/b10-9+/t21-,22-,24+,25+,26-,27+,28+,29+,30-/m1/s1
SFQXJRUERXRORW-LVVYUBKHSA-N
CSID:4947504, http://www.chemspider.com/Chemical-Structure.4947504.html (accessed 08:02, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.11 (Adapted Stein & Brown method) Melting Pt (deg C): 180.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.45E-011 (Modified Grain method) Subcooled liquid VP: 1.86E-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): 2.362e-005 log Kow used: 9.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00036499 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.053E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.92 (KowWin est) Log Kaw used: -1.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3362 Biowin2 (Non-Linear Model) : 0.0047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9963 (months ) Biowin4 (Primary Survey Model) : 3.0575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0045 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5077 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): 2.48E-007 Pa (1.86E-009 mm Hg) Log Koa (Koawin est ): 11.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.1 Octanol/air (Koa) model: 0.165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.93 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.4038 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 242.0038 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.548 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.530 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] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.745E+006 Log Koc: 6.942 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 = 0.814 (BCF = 6.518) log Kow used: 9.92 (estimated) Volatilization from Water: Henry LC: 0.000303 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.085 hours Half-Life from Model Lake : 239.2 hours (9.966 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 0.00581 0.589 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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