- Double-bond stereo
- 7 of 7 defined stereocentres
(5alpha,24Z)-4,4,14-Trimethyl-12-methylene-3-oxo-18-norcholesta-7,24-dien-26-oic acid
O=C4C(C)(C)[C@@H]3C\C=C1/[C@H](CC(=C)\[C@H]2[C@@]1(C)CC[C@@H]2[C@H](C)CC/C=C(\C(=O)O)C)[C@@]3(C)CC4
InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-30(7)22-11-12-24-28(4,5)25(31)14-16-29(24,6)23(22)17-20(3)26(21)30/h10-11,18,21,23-24,26H,3,8-9,12-17H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,24+,26-,29-,30+/m1/s1
XDDHMJIDSMQIEG-BCFCAPGXSA-N
CSID:9537909, http://www.chemspider.com/Chemical-Structure.9537909.html (accessed 06:10, 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) = 8.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.83 (Adapted Stein & Brown method) Melting Pt (deg C): 226.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-011 (Modified Grain method) Subcooled liquid VP: 4.79E-009 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): 0.0003626 log Kow used: 8.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0021386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.421E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.19 (KowWin est) Log Kaw used: -6.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0598 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9046 (months ) Biowin4 (Primary Survey Model) : 3.0977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1107 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8194 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): 6.39E-007 Pa (4.79E-009 mm Hg) Log Koa (Koawin est ): 14.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.7 Octanol/air (Koa) model: 83.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.4494 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 15.987499 E-17 cm3/molecule-sec Half-Life = 0.072 Days (at 7E11 mol/cm3) Half-Life = 1.720 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.009E+005 Log Koc: 5.779 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 = 1.000 (BCF = 10) log Kow used: 8.19 (estimated) Volatilization from Water: Henry LC: 1.11E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+005 hours (4676 days) Half-Life from Model Lake : 1.224E+006 hours (5.102E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0071 0.726 1000 Water 1.4 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.71e+003 hr
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