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- Double-bond stereo
- 8 of 8 defined stereocentres
(3beta,22E)-Ergosta-5,7,22-trien-3-yl acetate
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8+/t20-,21+,24-,26+,27-,28-,29-,30+/m0/s1
NGEVNHYPVVOXPB-RZZBNZQCSA-N
CSID:4941509, http://www.chemspider.com/Chemical-Structure.4941509.html (accessed 03:11, May 15, 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) = 9.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.51 (Adapted Stein & Brown method) Melting Pt (deg C): 174.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-008 (Modified Grain method) Subcooled liquid VP: 3.8E-007 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): 6.651e-006 log Kow used: 9.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00026759 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.200E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.86 (KowWin est) Log Kaw used: -0.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3450 Biowin2 (Non-Linear Model) : 0.0699 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9457 (months ) Biowin4 (Primary Survey Model) : 3.1369 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0505 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6915 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): 5.07E-005 Pa (3.8E-007 mm Hg) Log Koa (Koawin est ): 10.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0592 Octanol/air (Koa) model: 0.00406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.681 Mackay model : 0.826 Octanol/air (Koa) model: 0.245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 345.0341 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 352.6341 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.320 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.839 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): 0.754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.095E+007 Log Koc: 7.321 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.890 (BCF = 7.763) log Kow used: 9.86 (estimated) Volatilization from Water: Henry LC: 0.0107 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.252 hours Half-Life from Model Lake : 200.2 hours (8.341 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00103 0.101 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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