Try beta.chemspider
- Double-bond stereo
- 6 of 7 defined stereocentres
(1S,3R,5Z,7E)-1,3,25,26-Tetrahydroxy-9,10-secocholesta-5,7,10-trien-23-one
C[C@H](CC(=O)CC(C)(CO)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI=1S/C27H42O5/c1-17(12-22(30)15-26(3,32)16-28)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-13-21(29)14-25(31)18(20)2/h7-8,17,21,23-25,28-29,31-32H,2,5-6,9-16H2,1,3-4H3/b19-7+,20-8-/t17-,21-,23-,24+,25+,26?,27-/m1/s1
UJVUXWQBSVDWHC-NSQWTEFKSA-N
CSID:20144120, http://www.chemspider.com/Chemical-Structure.20144120.html (accessed 13:33, Apr 26, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.54 (Adapted Stein & Brown method) Melting Pt (deg C): 248.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-016 (Modified Grain method) Subcooled liquid VP: 5.42E-014 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): 0.5033 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 234.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.370E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -9.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.846 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6501 Biowin2 (Non-Linear Model) : 0.0202 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2454 (months ) Biowin4 (Primary Survey Model) : 3.2626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4312 Biowin6 (MITI Non-Linear Model): 0.0382 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1290 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): 7.23E-012 Pa (5.42E-014 mm Hg) Log Koa (Koawin est ): 13.846 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.15E+005 Octanol/air (Koa) model: 17.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.5119 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.879 Min Ozone Reaction: OVERALL Ozone Rate Constant = 223.583740 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.381 Min 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 : 1.967E+004 Log Koc: 4.294 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 = 2.449 (BCF = 281.2) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 4.29E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.884E+008 hours (1.202E+007 days) Half-Life from Model Lake : 3.146E+009 hours (1.311E+008 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.00302 0.107 1000 Water 13.2 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 4.94 1.3e+004 0 Persistence Time: 1.68e+003 hr
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