Try beta.chemspider
- 6 of 6 defined stereocentres
(5alpha)-4,4,14-Trimethyl-3,7,11,15-tetraoxochol-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)CC3=O)C)C(=O)C2)(C(=O)C1)C)C)CCC(=O)O
InChI=1S/C27H36O6/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/h14-15,18H,7-13H2,1-6H3,(H,32,33)/t14-,15-,18+,25+,26-,27+/m1/s1
GLUXWRYPXYKXKV-FRFVZZROSA-N
CSID:10356959, http://www.chemspider.com/Chemical-Structure.10356959.html (accessed 21:01, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.94 (Adapted Stein & Brown method) Melting Pt (deg C): 255.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-013 (Modified Grain method) Subcooled liquid VP: 1.2E-010 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): 6.209 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.353 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 : 1.83E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.541E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -17.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1055 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6164 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8719 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4505 Biowin6 (MITI Non-Linear Model): 0.0578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9941 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): 1.6E-008 Pa (1.2E-010 mm Hg) Log Koa (Koawin est ): 20.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 188 Octanol/air (Koa) model: 5.2E+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 = 157.7492 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.731E+004 Log Koc: 4.238 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: 3.20 (estimated) Volatilization from Water: Henry LC: 1.83E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.836E+015 hours (2.848E+014 days) Half-Life from Model Lake : 7.458E+016 hours (3.107E+015 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 4.59e-009 1.45 1000 Water 5.77 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7.02e+003 hr
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