- Double-bond stereo
- 9 of 10 defined stereocentres
(3alpha,4alpha,8alpha,9beta,11alpha,13alpha,14beta,16beta,17Z)-3,11,16-Trihydroxy-4,14-dimethyl-18-norcholesta-17,24-dien-21-oic acid
C[C@@H]1[C@@H](CC[C@]2(C1CC[C@H]3[C@H]2[C@@H](C[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)O)C)O)C)O
InChI=1S/C28H44O5/c1-15(2)7-6-8-17(26(32)33)24-20-13-22(30)25-19(28(20,5)14-23(24)31)10-9-18-16(3)21(29)11-12-27(18,25)4/h7,16,18-23,25,29-31H,6,8-14H2,1-5H3,(H,32,33)/b24-17-/t16-,18?,19-,20-,21+,22+,23-,25-,27-,28+/m0/s1
FOZPAEYUVIMFOE-MZQWSZLHSA-N
CSID:2301408, http://www.chemspider.com/Chemical-Structure.2301408.html (accessed 01:02, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.77 (Adapted Stein & Brown method) Melting Pt (deg C): 257.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-017 (Modified Grain method) Subcooled liquid VP: 1.12E-014 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): 0.09551 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.037E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -10.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7093 Biowin2 (Non-Linear Model) : 0.0482 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6014 (weeks-months) Biowin4 (Primary Survey Model) : 3.6502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4665 Biowin6 (MITI Non-Linear Model): 0.0114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0712 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): 1.49E-012 Pa (1.12E-014 mm Hg) Log Koa (Koawin est ): 15.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+006 Octanol/air (Koa) model: 1.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.9150 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.717 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.123 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.069E+004 Log Koc: 4.029 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 = 0.750 (BCF = 5.623) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 1.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.153E+009 hours (4.804E+007 days) Half-Life from Model Lake : 1.258E+010 hours (5.24E+008 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 0.00713 0.25 1000 Water 9.08 900 1000 Soil 52.6 1.8e+003 1000 Sediment 38.3 8.1e+003 0 Persistence Time: 1.66e+003 hr
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