- 6 of 6 defined stereocentres
(5beta)-Chola-7,9(11)-dien-24-oic acid
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC[C@H]4[C@@]3(CCCC4)C)C
InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h9,13,16-17,19-20H,4-8,10-12,14-15H2,1-3H3,(H,25,26)/t16-,17+,19-,20+,23+,24-/m1/s1
RZERMLCGRJKRCR-OPZPEFFGSA-N
CSID:4447163, http://www.chemspider.com/Chemical-Structure.4447163.html (accessed 19:16, Apr 19, 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) = 7.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.33 (Adapted Stein & Brown method) Melting Pt (deg C): 186.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-008 (Modified Grain method) Subcooled liquid VP: 7.19E-007 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): 0.00496 log Kow used: 7.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13723 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 : 9.26E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.409E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.56 (KowWin est) Log Kaw used: -3.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2826 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3516 (weeks-months) Biowin4 (Primary Survey Model) : 3.4120 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2247 Biowin6 (MITI Non-Linear Model): 0.0306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9870 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): 9.59E-005 Pa (7.19E-007 mm Hg) Log Koa (Koawin est ): 10.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0313 Octanol/air (Koa) model: 0.0236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.531 Mackay model : 0.715 Octanol/air (Koa) model: 0.653 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.7890 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.137 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.781E+005 Log Koc: 5.444 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: 7.56 (estimated) Volatilization from Water: Henry LC: 9.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 121.3 hours (5.055 days) Half-Life from Model Lake : 1482 hours (61.74 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0017 0.109 1000 Water 1.97 900 1000 Soil 28.3 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.07e+003 hr
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