Try beta.chemspider
- 8 of 8 defined stereocentres
(5alpha,7beta,15alpha)-7,15-Dihydroxy-4,4,14-trimethyl-3,11-dioxochol-8-en-24-oic acid
C[C@@H]([C@@H]1[C@@]2([C@](C3=C([C@@]4([C@H]([C@@](C(=O)CC4)(C)C)C[C@@H]3O)C)C(=O)C2)([C@H](C1)O)C)C)CCC(=O)O
InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18,20,28,31H,7-13H2,1-6H3,(H,32,33)/t14-,15-,16+,18+,20+,25+,26-,27+/m1/s1
JBKAGLHPUJBTTD-CDEWRRIQSA-N
CSID:16738093, http://www.chemspider.com/Chemical-Structure.16738093.html (accessed 11:59, May 22, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.15 (Adapted Stein & Brown method) Melting Pt (deg C): 258.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-016 (Modified Grain method) Subcooled liquid VP: 3.81E-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): 1.211 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.305E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -15.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1963 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9724 (months ) Biowin4 (Primary Survey Model) : 3.1695 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5502 Biowin6 (MITI Non-Linear Model): 0.0560 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8659 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): 5.08E-012 Pa (3.81E-014 mm Hg) Log Koa (Koawin est ): 19.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.91E+005 Octanol/air (Koa) model: 1.91E+007 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 = 143.9438 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.82 Log Koc: 1.377 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 = 0.500 (BCF = 3.162) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 3.14E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.002E+014 hours (1.667E+013 days) Half-Life from Model Lake : 4.366E+015 hours (1.819E+014 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 0.000595 1.66 1000 Water 8.55 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.57 1.3e+004 0 Persistence Time: 2.9e+003 hr
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