Try beta.chemspider
- 5 of 6 defined stereocentres
(5alpha)-20-Hydroxy-4,4,14-trimethyl-3,7,11,15-tetraoxochol-8-en-24-oic acid
O=C(O)CCC(O)(C)[C@H]3CC(=O)[C@]2(C=1C(=O)C[C@@H]4[C@](C=1C(=O)C[C@@]23C)(C)CCC(=O)C4(C)C)C
InChI=1S/C27H36O7/c1-23(2)16-11-14(28)22-21(24(16,3)9-7-18(23)30)15(29)13-25(4)17(12-19(31)27(22,25)6)26(5,34)10-8-20(32)33/h16-17,34H,7-13H2,1-6H3,(H,32,33)/t16-,17-,24-,25+,26?,27-/m0/s1
RHUOPMPJXWNRKL-VFTKYELVSA-N
CSID:9629108, http://www.chemspider.com/Chemical-Structure.9629108.html (accessed 21:41, Jul 4, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.62 (Adapted Stein & Brown method) Melting Pt (deg C): 269.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.27E-017 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 79.48 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.68E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.905E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -21.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2971 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3689 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6954 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5212 Biowin6 (MITI Non-Linear Model): 0.0598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1625 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): 4.05E-012 Pa (3.04E-014 mm Hg) Log Koa (Koawin est ): 23.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4E+005 Octanol/air (Koa) model: 2.16E+011 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 = 163.9731 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.783 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1170 Log Koc: 3.068 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: 2.38 (estimated) Volatilization from Water: Henry LC: 6.68E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.905E+020 hours (7.939E+018 days) Half-Life from Model Lake : 2.079E+021 hours (8.661E+019 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 1.18e-009 1.55 1000 Water 14.4 4.32e+003 1000 Soil 85.5 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.25e+003 hr
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