Try beta.chemspider
- 4 of 6 defined stereocentres
(9xi,14xi)-4,4-Dimethylcholesta-5,7,25-trien-3-one
O=C4CC[C@]3(/C(=C\C=C1/C3CC[C@]2(C1CC[C@@H]2[C@H](C)CCCC(=C)\C)C)C4(C)C)C
InChI=1S/C29H44O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,14,20,22-24H,1,8-10,12-13,15-18H2,2-7H3/t20-,22-,23?,24?,28-,29-/m1/s1
LMXYZNLGJPHBKS-WIENFRLISA-N
CSID:7977356, http://www.chemspider.com/Chemical-Structure.7977356.html (accessed 01:23, Apr 30, 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) = 9.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.73 (Adapted Stein & Brown method) Melting Pt (deg C): 184.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-008 (Modified Grain method) Subcooled liquid VP: 1.35E-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): 5.506e-005 log Kow used: 9.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0006495 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 : 2.29E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.891E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.01 (KowWin est) Log Kaw used: -1.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0080 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6372 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7756 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0974 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0196 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): 0.00018 Pa (1.35E-006 mm Hg) Log Koa (Koawin est ): 10.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0167 Octanol/air (Koa) model: 0.00269 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.376 Mackay model : 0.571 Octanol/air (Koa) model: 0.177 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 337.1093 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.845 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.422501 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.587 Min Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.721E+006 Log Koc: 6.827 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 = 2.061 (BCF = 115.2) log Kow used: 9.01 (estimated) Volatilization from Water: Henry LC: 0.00229 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.58 hours Half-Life from Model Lake : 197.7 hours (8.235 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 0.00172 0.384 1000 Water 0.751 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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