Try beta.chemspider
- 4 of 4 defined stereocentres
(8S,10R,13S,14S)-13-Methyl-10-[2-(methylsulfanyl)ethyl]-7,8,10,12,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione
O=C4\C=C2/[C@](C\1=C\C[C@@]3(C(=O)CC[C@H]3[C@@H]/1CC2)C)(CCSC)CC4
InChI=1S/C21H28O2S/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-24-2/h8,13,16-17H,3-7,9-12H2,1-2H3/t16-,17-,20-,21+/m0/s1
JKOMPAPOBLVXKS-IDPBPBMLSA-N
CSID:8103746, http://www.chemspider.com/Chemical-Structure.8103746.html (accessed 07:25, Apr 26, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.77 (Adapted Stein & Brown method) Melting Pt (deg C): 187.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-008 (Modified Grain method) Subcooled liquid VP: 5.91E-007 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): 11.21 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2316 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 : 5.42E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.731E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -7.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2293 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9686 (months ) Biowin4 (Primary Survey Model) : 2.9994 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3329 Biowin6 (MITI Non-Linear Model): 0.0689 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6316 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): 7.88E-005 Pa (5.91E-007 mm Hg) Log Koa (Koawin est ): 10.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0381 Octanol/air (Koa) model: 0.0197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.579 Mackay model : 0.753 Octanol/air (Koa) model: 0.612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.0013 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.629 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.77E+004 Log Koc: 4.248 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 = 1.803 (BCF = 63.48) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 5.42E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.005E+006 hours (8.354E+004 days) Half-Life from Model Lake : 2.187E+007 hours (9.114E+005 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.00597 0.905 1000 Water 11 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.503 1.3e+004 0 Persistence Time: 2.37e+003 hr
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