Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(1S,3R,5Z,7E,23R,24R)-1,3-Dihydroxy-23,26-epoxy-9,10-secostigmasta-5,7,10,25(27)-tetraen-26-one
CC[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[C@@H](C4=C)O)O)C
InChI=1S/C29H42O4/c1-6-23-19(4)28(32)33-27(23)14-17(2)24-11-12-25-20(8-7-13-29(24,25)5)9-10-21-15-22(30)16-26(31)18(21)3/h9-10,17,22-27,30-31H,3-4,6-8,11-16H2,1-2,5H3/b20-9+,21-10-/t17-,22-,23-,24-,25+,26+,27-,29-/m1/s1
QWXOVSHMPIHALD-MZVPSUPOSA-N
CSID:10166347, http://www.chemspider.com/Chemical-Structure.10166347.html (accessed 14:34, Jun 16, 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) = 7.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.69 (Adapted Stein & Brown method) Melting Pt (deg C): 248.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.06E-016 (Modified Grain method) Subcooled liquid VP: 1.91E-013 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): 0.0007755 log Kow used: 7.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081107 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 : 4.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.446E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.32 (KowWin est) Log Kaw used: -6.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8388 Biowin2 (Non-Linear Model) : 0.7585 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4425 (weeks-months) Biowin4 (Primary Survey Model) : 3.5262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3925 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4579 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): 2.55E-011 Pa (1.91E-013 mm Hg) Log Koa (Koawin est ): 14.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E+005 Octanol/air (Koa) model: 30.3 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 = 325.0013 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.696 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 : 3.96E+004 Log Koc: 4.598 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 = 4.367 (BCF = 2.328e+004) log Kow used: 7.32 (estimated) Volatilization from Water: Henry LC: 4.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.016E+005 hours (1.256E+004 days) Half-Life from Model Lake : 3.29E+006 hours (1.371E+005 days) Removal In Wastewater Treatment: Total removal: 93.94 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.00166 0.106 1000 Water 2.02 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.05e+003 hr
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