Try beta.chemspider
- 9 of 9 defined stereocentres
(3beta,4alpha,5alpha)-3-Hydroxy-4-methylcholest-7-ene-4-carboxylic acid
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)C(=O)O)O)C)C
InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1
UQFZKTIHSICSPG-DSHYQQBWSA-N
CSID:389424, http://www.chemspider.com/Chemical-Structure.389424.html (accessed 09:04, Apr 23, 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) = 8.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.32 (Adapted Stein & Brown method) Melting Pt (deg C): 220.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-013 (Modified Grain method) Subcooled liquid VP: 5.51E-011 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): 0.0009145 log Kow used: 8.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017018 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 : 1.65E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.854E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.37 (KowWin est) Log Kaw used: -7.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2155 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1046 (months ) Biowin4 (Primary Survey Model) : 3.2608 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1902 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2946 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): 7.35E-009 Pa (5.51E-011 mm Hg) Log Koa (Koawin est ): 15.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 408 Octanol/air (Koa) model: 853 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 = 127.7403 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.005 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 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 : 2.024E+005 Log Koc: 5.306 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: 8.37 (estimated) Volatilization from Water: Henry LC: 1.65E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.483E+005 hours (3.118E+004 days) Half-Life from Model Lake : 8.163E+006 hours (3.401E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00483 0.485 1000 Water 1.4 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.7e+003 hr
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