Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(3beta,20S,22E)-3-Hydroxychola-5,16,22-trien-24-oic acid
C[C@@H](/C=C/C(=O)O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4-5,7,9,15,17-18,20-21,25H,6,8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17-,18-,20-,21-,23-,24+/m0/s1
CZPJWQWXLQPNCL-DEEPXXBCSA-N
CSID:4447153, http://www.chemspider.com/Chemical-Structure.4447153.html (accessed 07:12, Jun 30, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.25 (Adapted Stein & Brown method) Melting Pt (deg C): 204.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.57E-012 (Modified Grain method) Subcooled liquid VP: 6.05E-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): 0.4146 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.536 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 : 1.95E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.902E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -8.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.898 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4347 Biowin2 (Non-Linear Model) : 0.0191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4807 (weeks-months) Biowin4 (Primary Survey Model) : 3.5213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2505 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8938 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): 8.07E-008 Pa (6.05E-010 mm Hg) Log Koa (Koawin est ): 13.898 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.2 Octanol/air (Koa) model: 19.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.1301 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 227.7901 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.563 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 15.356249 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 15.924999 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.791 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.727 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.362E+004 Log Koc: 4.134 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 = 0.750 (BCF = 5.623) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 1.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.78E+006 hours (2.408E+005 days) Half-Life from Model Lake : 6.305E+007 hours (2.627E+006 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.0142 0.697 1000 Water 5.08 900 1000 Soil 39.6 1.8e+003 1000 Sediment 55.3 8.1e+003 0 Persistence Time: 2.26e+003 hr
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