- 10 of 10 defined stereocentres
(3beta,5alpha,6beta)-3,5,6-Trihydroxyergost-24(28)-en-19-yl acetate
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)COC(=O)C)O)O)C
InChI=1S/C30H50O5/c1-18(2)19(3)7-8-20(4)24-9-10-25-23-15-27(33)30(34)16-22(32)11-14-29(30,17-35-21(5)31)26(23)12-13-28(24,25)6/h18,20,22-27,32-34H,3,7-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30+/m1/s1
LAVASOSSYAPADQ-WVMCKFTRSA-N
CSID:9561222, http://www.chemspider.com/Chemical-Structure.9561222.html (accessed 13:50, Nov 28, 2023)
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) = 6.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.32 (Adapted Stein & Brown method) Melting Pt (deg C): 236.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-015 (Modified Grain method) Subcooled liquid VP: 4.12E-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): 0.004676 log Kow used: 6.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6549 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.010E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.14 (KowWin est) Log Kaw used: -7.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4538 Biowin2 (Non-Linear Model) : 0.0566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9385 (months ) Biowin4 (Primary Survey Model) : 3.1673 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4149 Biowin6 (MITI Non-Linear Model): 0.0258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2513 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): 5.49E-011 Pa (4.12E-013 mm Hg) Log Koa (Koawin est ): 13.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.46E+004 Octanol/air (Koa) model: 13.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.8959 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.996 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 9.36E+004 Log Koc: 4.971 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.029 (BCF = 1.068e+004) log Kow used: 6.14 (estimated) Volatilization from Water: Henry LC: 5.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.165E+006 hours (9.022E+004 days) Half-Life from Model Lake : 2.362E+007 hours (9.842E+005 days) Removal In Wastewater Treatment: Total removal: 92.67 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.90 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 0.0197 1.83 1000 Water 2.58 1.44e+003 1000 Soil 36.4 2.88e+003 1000 Sediment 61 1.3e+004 0 Persistence Time: 4.05e+003 hr
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