Try beta.chemspider
- Double-bond stereo
- 4 of 6 defined stereocentres
(8R,9S,13S,14S)-17-Ethynyl-17-hydroxy-13-methyl-10-[(1E)-1-propen-1-yl]-8,9,10,11,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one
C/C=C/C12C=CC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4(C#C)O)C
InChI=1S/C23H26O2/c1-4-11-22-13-8-17(24)15-16(22)6-7-18-19-10-14-23(25,5-2)21(19,3)12-9-20(18)22/h2,4,6-8,11,13,15,18-20,25H,9-10,12,14H2,1,3H3/b11-4+/t18-,19-,20-,21-,22?,23?/m0/s1
RDDSNPVDKQAOCA-DRNWDVSVSA-N
CSID:4947521, http://www.chemspider.com/Chemical-Structure.4947521.html (accessed 02:01, Apr 27, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.58 (Adapted Stein & Brown method) Melting Pt (deg C): 182.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-010 (Modified Grain method) Subcooled liquid VP: 1.64E-008 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): 14.72 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.118E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -7.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.565 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0434 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8012 (months ) Biowin4 (Primary Survey Model) : 2.8826 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1981 Biowin6 (MITI Non-Linear Model): 0.0133 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5940 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): 2.19E-006 Pa (1.64E-008 mm Hg) Log Koa (Koawin est ): 11.565 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.37 Octanol/air (Koa) model: 0.0902 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 0.878 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.0032 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 164.6032 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.818 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.780 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.011750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.580500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.575 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.180 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.527E+004 Log Koc: 4.184 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 = 2.210 (BCF = 162.2) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 4.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.67E+006 hours (1.113E+005 days) Half-Life from Model Lake : 2.913E+007 hours (1.214E+006 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.0257 1.2 1000 Water 12.6 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 2.19 1.3e+004 0 Persistence Time: 1.84e+003 hr
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