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- Double-bond stereo
- 9 of 9 defined stereocentres
(1S,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropyl)-23,26-epoxy-9,10-secoergosta-5,7,10,25(27)-tetraen-26-one
C[C@H]1[C@H](OC(=O)C1=C)C[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H]([C@@H]([C@@H](C4=C)O)CCCO)O)C
InChI=1S/C31H46O5/c1-18(16-28-19(2)20(3)30(35)36-28)25-12-13-26-22(8-6-14-31(25,26)5)10-11-23-17-27(33)24(9-7-15-32)29(34)21(23)4/h10-11,18-19,24-29,32-34H,3-4,6-9,12-17H2,1-2,5H3/b22-10+,23-11-/t18-,19-,24+,25-,26+,27-,28-,29-,31-/m1/s1
BAXJCGVWCCLFEQ-OHFCCFCJSA-N
CSID:10167112, http://www.chemspider.com/Chemical-Structure.10167112.html (accessed 15:42, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.99 (Adapted Stein & Brown method) Melting Pt (deg C): 278.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.5E-019 (Modified Grain method) Subcooled liquid VP: 3.46E-016 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): 0.001213 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018999 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.975E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -7.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.732 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9766 Biowin2 (Non-Linear Model) : 0.8371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5051 (weeks-months) Biowin4 (Primary Survey Model) : 3.5921 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5141 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1137 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): 4.61E-014 Pa (3.46E-016 mm Hg) Log Koa (Koawin est ): 14.732 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5E+007 Octanol/air (Koa) model: 132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.6852 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.148 Min Ozone Reaction: OVERALL Ozone Rate Constant = 224.721237 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.343 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 : 2.274E+005 Log Koc: 5.357 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 = 4.511 (BCF = 3.242e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 2.67E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.897E+006 hours (2.04E+005 days) Half-Life from Model Lake : 5.342E+007 hours (2.226E+006 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.00171 0.106 1000 Water 2.32 900 1000 Soil 29.5 1.8e+003 1000 Sediment 68.2 8.1e+003 0 Persistence Time: 2.95e+003 hr
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