Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(1S,3R,5Z,7E)-1,3,25-Trihydroxy-9,10-secocholesta-5,7,10,16-tetraen-24-one
O=C(C(O)(C)C)CC[C@H](/C2=C/C[C@H]3C(=C\C=C1/C(=C)[C@@H](O)C[C@H](O)C1)\CCC[C@]23C)C
InChI=1S/C27H40O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-11,17,21,23-24,28-29,31H,2,6-8,12-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,23+,24+,27-/m1/s1
OBBXJSBOXKFENG-KTCSXPHBSA-N
CSID:8129933, http://www.chemspider.com/Chemical-Structure.8129933.html (accessed 14:07, Apr 24, 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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.97 (Adapted Stein & Brown method) Melting Pt (deg C): 229.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.23E-015 (Modified Grain method) Subcooled liquid VP: 1.15E-012 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): 0.007132 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63491 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 : 5.20E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.717E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -4.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4999 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1252 (months ) Biowin4 (Primary Survey Model) : 3.1591 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2487 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3602 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): 1.53E-010 Pa (1.15E-012 mm Hg) Log Koa (Koawin est ): 11.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+004 Octanol/air (Koa) model: 0.0283 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.694 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 388.9083 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.802 Min Ozone Reaction: OVERALL Ozone Rate Constant = 230.977493 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.145 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 : 1.023E+004 Log Koc: 4.010 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 = 4.218 (BCF = 1.652e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 5.2E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2333 hours (97.21 days) Half-Life from Model Lake : 2.563E+004 hours (1068 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.00114 0.101 1000 Water 2.12 1.44e+003 1000 Soil 33 2.88e+003 1000 Sediment 64.9 1.3e+004 0 Persistence Time: 4.22e+003 hr
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