Try beta.chemspider
- Double-bond stereo
- 12 of 12 defined stereocentres
(3beta,5alpha,6alpha,7alpha,8alpha,22E,24R)-5,6:8,9-Diepoxystigmast-22-ene-3,7-diol
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]34[C@]2(O3)[C@@H]([C@H]5[C@@]6([C@@]4(CC[C@@H](C6)O)C)O5)O)C)C(C)C
InChI=1S/C29H46O4/c1-7-19(17(2)3)9-8-18(4)21-10-11-22-25(21,5)14-15-28-26(6)13-12-20(30)16-27(26)24(32-27)23(31)29(22,28)33-28/h8-9,17-24,30-31H,7,10-16H2,1-6H3/b9-8+/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28+,29-/m1/s1
NUKZQEACWUKJTB-PFRCSVQTSA-N
CSID:9808704, http://www.chemspider.com/Chemical-Structure.9808704.html (accessed 09:52, 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) = 7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.16 (Adapted Stein & Brown method) Melting Pt (deg C): 212.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.53E-013 (Modified Grain method) Subcooled liquid VP: 6.39E-011 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): 0.001006 log Kow used: 7.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0255 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.918E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.16 (KowWin est) Log Kaw used: -8.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7677 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4275 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6582 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1234 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8229 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): 8.52E-009 Pa (6.39E-011 mm Hg) Log Koa (Koawin est ): 15.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 352 Octanol/air (Koa) model: 1.99E+003 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 = 130.0369 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 137.6369 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.987 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.933 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 2054 Log Koc: 3.313 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.895E-001 L/mol-sec Ka Half-Life at pH 7: 163.893 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.589 (BCF = 3.88e+004) log Kow used: 7.16 (estimated) Volatilization from Water: Henry LC: 4.36E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.876E+007 hours (1.198E+006 days) Half-Life from Model Lake : 3.137E+008 hours (1.307E+007 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.00434 1.02 1000 Water 0.809 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.6 3.89e+004 0 Persistence Time: 1.06e+004 hr
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