- 7 of 7 defined stereocentres
Cholest-4-ene-3,6-dione
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C
InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-18,20-23H,6-14,16H2,1-5H3/t18-,20+,21-,22+,23+,26-,27-/m1/s1
GWOSBUGZGFVDDS-LKGWFGLDSA-N
CSID:92093, http://www.chemspider.com/Chemical-Structure.92093.html (accessed 06:57, Apr 20, 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) = 8.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.89 (Adapted Stein & Brown method) Melting Pt (deg C): 191.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-008 (Modified Grain method) Subcooled liquid VP: 6.97E-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): 0.000178 log Kow used: 8.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00112 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 : 1.89E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.654E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.48 (KowWin est) Log Kaw used: -5.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2036 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8490 (months ) Biowin4 (Primary Survey Model) : 2.9213 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1399 Biowin6 (MITI Non-Linear Model): 0.0153 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0236 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): 9.29E-005 Pa (6.97E-007 mm Hg) Log Koa (Koawin est ): 13.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0323 Octanol/air (Koa) model: 9.59 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.538 Mackay model : 0.721 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.3018 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.63 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.475E+005 Log Koc: 5.394 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 = 2.779 (BCF = 600.9) log Kow used: 8.48 (estimated) Volatilization from Water: Henry LC: 1.89E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6187 hours (257.8 days) Half-Life from Model Lake : 6.766E+004 hours (2819 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0206 2.27 1000 Water 1.38 1.44e+003 1000 Soil 30.8 2.88e+003 1000 Sediment 67.8 1.3e+004 0 Persistence Time: 4.78e+003 hr
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