Try beta.chemspider
- Double-bond stereo
- 8 of 10 defined stereocentres
(3beta,5alpha,8xi,17xi,22E)-3,5-Cycloergost-22-en-6-one
O=C3CC2[C@@H]1CCC([C@@]1(C)CC[C@@H]2[C@]5(CC[C@H]4C[C@@]345)C)[C@@H](/C=C/[C@H](C)C(C)C)C
InChI=1S/C28H44O/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(29)28-16-20(28)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,17-24H,9-16H2,1-6H3/b8-7+/t18-,19+,20-,21?,22?,23-,24-,26+,27+,28-/m0/s1
IHQWCIHLRKUKHD-LQFBZQJWSA-N
CSID:9059074, http://www.chemspider.com/Chemical-Structure.9059074.html (accessed 03:52, Jul 2, 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) = 9.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.11 (Adapted Stein & Brown method) Melting Pt (deg C): 166.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-007 (Modified Grain method) Subcooled liquid VP: 4.87E-006 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): 6.67e-005 log Kow used: 9.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.66E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.322E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.00 (KowWin est) Log Kaw used: -1.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0137 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6638 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7929 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0645 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4434 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): 0.000649 Pa (4.87E-006 mm Hg) Log Koa (Koawin est ): 10.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00462 Octanol/air (Koa) model: 0.00693 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.143 Mackay model : 0.27 Octanol/air (Koa) model: 0.357 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.7811 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 99.3811 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.398 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.292 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): 0.206 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.293E+006 Log Koc: 6.633 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 = 2.075 (BCF = 119) log Kow used: 9.00 (estimated) Volatilization from Water: Henry LC: 0.000866 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.379 hours Half-Life from Model Lake : 203.9 hours (8.494 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00531 1.2 1000 Water 0.75 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 59.9 3.89e+004 0 Persistence Time: 1.06e+004 hr
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