Try beta.chemspider
- 6 of 6 defined stereocentres
3-Hydroxy-19-norchola-1,3,5(10)-trien-24-oic acid
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCc4c3ccc(c4)O)C
InChI=1S/C23H32O3/c1-14(3-10-22(25)26)20-8-9-21-19-6-4-15-13-16(24)5-7-17(15)18(19)11-12-23(20,21)2/h5,7,13-14,18-21,24H,3-4,6,8-12H2,1-2H3,(H,25,26)/t14-,18-,19-,20-,21+,23-/m1/s1
XMOYAJSUUCZZLU-XLAFRRDFSA-N
CSID:115421, http://www.chemspider.com/Chemical-Structure.115421.html (accessed 12:55, May 11, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.63 (Adapted Stein & Brown method) Melting Pt (deg C): 202.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-010 (Modified Grain method) Subcooled liquid VP: 1.46E-008 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): 0.1354 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-011 atm-m3/mole Group Method: 4.15E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.790E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -9.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6917 Biowin2 (Non-Linear Model) : 0.2552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4705 (weeks-months) Biowin4 (Primary Survey Model) : 3.4681 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1087 Biowin6 (MITI Non-Linear Model): 0.0252 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4748 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): 1.95E-006 Pa (1.46E-008 mm Hg) Log Koa (Koawin est ): 15.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54 Octanol/air (Koa) model: 927 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.2221 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.033 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.912E+005 Log Koc: 5.464 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 = 1.750 (BCF = 56.23) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 4.15E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.664E+009 hours (1.11E+008 days) Half-Life from Model Lake : 2.906E+010 hours (1.211E+009 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.000121 2.07 1000 Water 2.13 900 1000 Soil 42.8 1.8e+003 1000 Sediment 55 8.1e+003 0 Persistence Time: 3.83e+003 hr
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