- Double-bond stereo
- 7 of 8 defined stereocentres
(22E)-17-Hydroxyergosta-7,22-dien-3-one
C[C@@H](/C=C/[C@@H](C)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4[C@@]3(CCC(=O)C4)C)C)O)C(C)C
InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)28(30)16-13-25-23-10-9-21-17-22(29)11-14-26(21,5)24(23)12-15-27(25,28)6/h7-8,10,18-21,24-25,30H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21?,24-,25-,26-,27-,28-/m0/s1
NZLLFTZORMKXLC-GQAQTOSXSA-N
CSID:4952714, http://www.chemspider.com/Chemical-Structure.4952714.html (accessed 14:45, Apr 18, 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) = 6.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.50 (Adapted Stein & Brown method) Melting Pt (deg C): 194.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-011 (Modified Grain method) Subcooled liquid VP: 2.08E-009 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): 0.01003 log Kow used: 6.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.45E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.846E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.93 (KowWin est) Log Kaw used: -5.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0061 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6284 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7698 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1308 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5958 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): 2.77E-007 Pa (2.08E-009 mm Hg) Log Koa (Koawin est ): 12.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: 0.685 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.7250 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 194.3250 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.687 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.661 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.063E+005 Log Koc: 5.314 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.634 (BCF = 4.306e+004) log Kow used: 6.93 (estimated) Volatilization from Water: Henry LC: 7.45E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.597E+004 hours (665.3 days) Half-Life from Model Lake : 1.744E+005 hours (7265 days) Removal In Wastewater Treatment: Total removal: 93.81 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.03 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 0.00164 0.362 1000 Water 0.863 4.32e+003 1000 Soil 40.5 8.64e+003 1000 Sediment 58.6 3.89e+004 0 Persistence Time: 1.04e+004 hr
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