- 6 of 6 defined stereocentres
(8S,9S,10R,13R,14S,17S)-17-Glycoloyl-10-methyl-13-(2-propyn-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)CC#C
InChI=1S/C23H30O3/c1-3-10-23-12-9-18-17(19(23)6-7-20(23)21(26)14-24)5-4-15-13-16(25)8-11-22(15,18)2/h1,13,17-20,24H,4-12,14H2,2H3/t17-,18+,19+,20-,22+,23+/m1/s1
HEPLOTWQTPMDBG-SURZBGPFSA-N
CSID:19983674, http://www.chemspider.com/Chemical-Structure.19983674.html (accessed 04:36, Apr 19, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.92 (Adapted Stein & Brown method) Melting Pt (deg C): 197.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-011 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 26.98 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7113 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.014E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -7.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3833 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1066 (months ) Biowin4 (Primary Survey Model) : 3.1144 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5024 Biowin6 (MITI Non-Linear Model): 0.1237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3868 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): 2.52E-007 Pa (1.89E-009 mm Hg) Log Koa (Koawin est ): 10.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.9 Octanol/air (Koa) model: 0.00581 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.317 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.5591 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs 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 : 1710 Log Koc: 3.233 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 = 1.864 (BCF = 73.14) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 2.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.988E+005 hours (2.078E+004 days) Half-Life from Model Lake : 5.442E+006 hours (2.267E+005 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 0.0526 2.05 1000 Water 14.2 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 0.798 1.3e+004 0 Persistence Time: 1.67e+003 hr
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