- 4 of 4 defined stereocentres
(8S,13S,14S,17S)-13,17-Dimethyl-17-propionyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C
InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1
QFFCYTLOTYIJMR-XMGTWHOFSA-N
CSID:33716, http://www.chemspider.com/Chemical-Structure.33716.html (accessed 15:20, Mar 29, 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) = 4.20 Log Kow (Exper. database match) = 4.04 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.05 (Adapted Stein & Brown method) Melting Pt (deg C): 167.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-007 (Modified Grain method) Subcooled liquid VP: 9.31E-006 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): 3.04 log Kow used: 4.04 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7804 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 : 8.60E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.494E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (exp database) Log Kaw used: -5.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2379 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0085 (months ) Biowin4 (Primary Survey Model) : 3.0254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3511 Biowin6 (MITI Non-Linear Model): 0.0924 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7836 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): 0.00124 Pa (9.31E-006 mm Hg) Log Koa (Koawin est ): 9.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00242 Octanol/air (Koa) model: 0.000766 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0803 Mackay model : 0.162 Octanol/air (Koa) model: 0.0577 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 277.0738 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.794 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1445.900635 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.141 Min Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.555E+004 Log Koc: 4.192 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 = 2.411 (BCF = 257.5) log Kow used: 4.04 (expkow database) Volatilization from Water: Henry LC: 8.6E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.23E+004 hours (512.6 days) Half-Life from Model Lake : 1.344E+005 hours (5599 days) Removal In Wastewater Treatment: Total removal: 31.93 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.000538 0.0186 1000 Water 13.4 1.44e+003 1000 Soil 82.2 2.88e+003 1000 Sediment 4.43 1.3e+004 0 Persistence Time: 1.67e+003 hr
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