Try beta.chemspider
- Double-bond stereo
- 5 of 6 defined stereocentres
(22E,24xi)-3-Hydroxy-9,10-secoergosta-1,3,5(10),22-tetraen-9-one
Cc1ccc(cc1CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)/C=C/C(C)C(C)C)O
InChI=1S/C28H42O2/c1-18(2)19(3)7-8-21(5)25-13-14-26-24(27(30)15-16-28(25,26)6)12-10-22-17-23(29)11-9-20(22)4/h7-9,11,17-19,21,24-26,29H,10,12-16H2,1-6H3/b8-7+/t19?,21-,24+,25-,26+,28-/m1/s1
LAFDOVHKCATTMZ-DJOFTOJQSA-N
CSID:10200230, http://www.chemspider.com/Chemical-Structure.10200230.html (accessed 05:56, Apr 24, 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) = 9.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.22 (Adapted Stein & Brown method) Melting Pt (deg C): 204.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-010 (Modified Grain method) Subcooled liquid VP: 8.49E-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): 0.0001883 log Kow used: 9.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.070E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.05 (KowWin est) Log Kaw used: -6.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6001 Biowin2 (Non-Linear Model) : 0.0504 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9638 (months ) Biowin4 (Primary Survey Model) : 2.9822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2215 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9673 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): 1.13E-006 Pa (8.49E-009 mm Hg) Log Koa (Koawin est ): 15.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.65 Octanol/air (Koa) model: 522 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.8058 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 198.4058 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.673 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.647 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.739E+006 Log Koc: 6.889 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 = 2.007 (BCF = 101.7) log Kow used: 9.05 (estimated) Volatilization from Water: Henry LC: 1.29E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.197E+004 hours (3832 days) Half-Life from Model Lake : 1.004E+006 hours (4.181E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.00798 0.822 1000 Water 1.38 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.73e+003 hr
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