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4,4-Diethylcholest-5-en-3-one
CCC1(C(=O)CCC2(C1=CCC3C2CCC4(C3CCC4C(C)CCCC(C)C)C)C)CC
InChI=1S/C31H52O/c1-8-31(9-2)27-16-13-23-25-15-14-24(22(5)12-10-11-21(3)4)29(25,6)19-17-26(23)30(27,7)20-18-28(31)32/h16,21-26H,8-15,17-20H2,1-7H3
NYYBWRGTXVHQCX-UHFFFAOYSA-N
CSID:3368555, http://www.chemspider.com/Chemical-Structure.3368555.html (accessed 04:52, May 13, 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) = 10.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.08 (Adapted Stein & Brown method) Melting Pt (deg C): 192.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-009 (Modified Grain method) Subcooled liquid VP: 5.54E-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): 4.195e-006 log Kow used: 10.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3142e-005 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-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.322E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.08 (KowWin est) Log Kaw used: -0.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0072 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5663 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7293 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0641 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0731 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): 7.39E-005 Pa (5.54E-007 mm Hg) Log Koa (Koawin est ): 10.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0406 Octanol/air (Koa) model: 0.0133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.595 Mackay model : 0.765 Octanol/air (Koa) model: 0.516 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.8832 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.004 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.652E+007 Log Koc: 7.424 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 = 0.590 (BCF = 3.888) log Kow used: 10.08 (estimated) Volatilization from Water: Henry LC: 0.00542 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.369 hours Half-Life from Model Lake : 201.9 hours (8.412 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00762 1.85 1000 Water 0.74 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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