- Double-bond stereo
- 12 of 12 defined stereocentres
(3beta,5beta,6beta,11alpha,22E)-3,11-Dihydroxy-5,6-epoxyergost-22-en-1-one
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(C(=O)C[C@@H](C5)O)C)O4)O)C
InChI=1S/C28H44O4/c1-15(2)16(3)7-8-17(4)20-9-10-21-19-12-24-28(32-24)13-18(29)11-23(31)27(28,6)25(19)22(30)14-26(20,21)5/h7-8,15-22,24-25,29-30H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,19-,20+,21-,22+,24+,25+,26+,27+,28+/m0/s1
SXXIPQYFYIDVCY-LEIIMLTHSA-N
CSID:20565220, http://www.chemspider.com/Chemical-Structure.20565220.html (accessed 15:49, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.59 (Adapted Stein & Brown method) Melting Pt (deg C): 219.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-013 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 0.3016 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.823 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.23E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.356E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -9.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0390 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8690 (months ) Biowin4 (Primary Survey Model) : 2.9728 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1019 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1162 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): 2.75E-009 Pa (2.06E-011 mm Hg) Log Koa (Koawin est ): 14.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+003 Octanol/air (Koa) model: 42.6 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 = 138.2634 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 145.8634 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.928 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.880 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 : 1055 Log Koc: 3.023 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.000E-002 L/mol-sec Ka Half-Life at pH 7: 2.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.661 (BCF = 458) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 3.23E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.822E+008 hours (1.593E+007 days) Half-Life from Model Lake : 4.17E+009 hours (1.737E+008 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.0243 0.989 1000 Water 12 1.44e+003 1000 Soil 79.4 2.88e+003 1000 Sediment 8.57 1.3e+004 0 Persistence Time: 1.82e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight