- Double-bond stereo
- 4 of 7 defined stereocentres
(17xi,22E,24xi)-3-Hydroxystigmasta-5,8,22-trien-7-one
CCC(/C=C/[C@@H](C)C1CC[C@@H]2[C@@]1(CCC3=C2C(=O)C=C4[C@@]3(CCC(C4)O)C)C)C(C)C
InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-24,30H,7,10-16H2,1-6H3/b9-8+/t19-,20?,22?,23?,24+,28+,29-/m1/s1
FETRPHZWIWWTGP-BZVLOXSGSA-N
CSID:4943531, http://www.chemspider.com/Chemical-Structure.4943531.html (accessed 02:36, Apr 20, 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) = 8.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.54 (Adapted Stein & Brown method) Melting Pt (deg C): 208.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-012 (Modified Grain method) Subcooled liquid VP: 3.38E-010 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): 0.0004485 log Kow used: 8.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0072772 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.747E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.42 (KowWin est) Log Kaw used: -5.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3431 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9739 (months ) Biowin4 (Primary Survey Model) : 3.0354 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0433 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9828 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): 4.51E-008 Pa (3.38E-010 mm Hg) Log Koa (Koawin est ): 14.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66.6 Octanol/air (Koa) model: 45.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.1219 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 165.7219 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.812 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 102.862495 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 109.862495 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.267 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.250 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.971E+005 Log Koc: 5.473 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 = 2.865 (BCF = 732.1) log Kow used: 8.42 (estimated) Volatilization from Water: Henry LC: 3.45E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.497E+004 hours (1457 days) Half-Life from Model Lake : 3.817E+005 hours (1.59E+004 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 0.00233 0.23 1000 Water 1.4 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.68e+003 hr
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