Try beta.chemspider
- Double-bond stereo
- 4 of 6 defined stereocentres
(3S,5E,7E,14xi,17xi,22E)-9,10-Secoergosta-5,7,10,22-tetraene-3,24-diol
C[C@H](/C=C/[C@](C)(C(C)C)O)C1CCC\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O)C
InChI=1S/C28H44O2/c1-19(2)28(6,30)17-15-21(4)25-13-14-26-22(8-7-16-27(25,26)5)10-11-23-18-24(29)12-9-20(23)3/h10-11,15,17,19,21,24-26,29-30H,3,7-9,12-14,16,18H2,1-2,4-6H3/b17-15+,22-10+,23-11+/t21-,24+,25?,26?,27-,28-/m1/s1
HVAVRRBYXYEBNC-INNOUQKLSA-N
CSID:13163961, http://www.chemspider.com/Chemical-Structure.13163961.html (accessed 05:52, Apr 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) = 9.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.26 (Adapted Stein & Brown method) Melting Pt (deg C): 195.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.48E-012 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 2.671e-005 log Kow used: 9.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0096794 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 : 9.81E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.074E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.35 (KowWin est) Log Kaw used: -3.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3420 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0230 (months ) Biowin4 (Primary Survey Model) : 3.0749 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0862 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7121 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): 2.92E-008 Pa (2.19E-010 mm Hg) Log Koa (Koawin est ): 12.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 103 Octanol/air (Koa) model: 1.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 356.2699 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 363.8699 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.616 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.164 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 224.152496 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 224.721237 E-17 cm3/molecule-sec [Trans-] Half-Life = 7.362 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.343 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.125E+005 Log Koc: 5.051 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 = 1.597 (BCF = 39.56) log Kow used: 9.35 (estimated) Volatilization from Water: Henry LC: 9.81E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 123.3 hours (5.138 days) Half-Life from Model Lake : 1516 hours (63.15 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00107 0.105 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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