Try beta.chemspider
- Double-bond stereo
- 9 of 9 defined stereocentres
(3beta,5alpha,6alpha,7alpha,22E)-5,6-Epoxyergosta-8,14,22-triene-3,7-diol
O[C@H]2C\5=C(/[C@]3(CC[C@H](O)C[C@@]31O[C@H]12)C)CC[C@]4(C/5=C/C[C@@H]4[C@@H](/C=C/[C@H](C)C(C)C)C)C
InChI=1S/C28H42O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,10,16-20,24-25,29-30H,9,11-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,24-,25-,26+,27+,28-/m0/s1
USHMBEFGKMCIBD-AAXQUGDCSA-N
CSID:8677965, http://www.chemspider.com/Chemical-Structure.8677965.html (accessed 19:29, May 5, 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) = 7.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.00 (Adapted Stein & Brown method) Melting Pt (deg C): 208.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-012 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.0003688 log Kow used: 7.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.842E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.91 (KowWin est) Log Kaw used: -6.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.356 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0373 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9313 (months ) Biowin4 (Primary Survey Model) : 3.0210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0066 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9162 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): 1.44E-008 Pa (1.08E-010 mm Hg) Log Koa (Koawin est ): 14.356 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 208 Octanol/air (Koa) model: 55.7 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 = 381.9400 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 389.5400 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 20.163 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.770 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 235.446243 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 242.446243 E-17 cm3/molecule-sec [Trans-] Half-Life = 7.009 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.807 Min (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 : 1.139E+004 Log Koc: 4.056 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.707E-001 L/mol-sec Ka Half-Life at pH 7: 216.402 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.566 (BCF = 3684) log Kow used: 7.91 (estimated) Volatilization from Water: Henry LC: 8.76E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.381E+005 hours (5752 days) Half-Life from Model Lake : 1.506E+006 hours (6.276E+004 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00102 0.0995 1000 Water 1.42 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight