Try beta.chemspider
- 6 of 6 defined stereocentres
(8S,9S,10R,13S,14S,17S)-17-(3-Ethoxy-2-propynoyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
CCOC#CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI=1S/C24H32O3/c1-4-27-14-11-22(26)21-8-7-19-18-6-5-16-15-17(25)9-12-23(16,2)20(18)10-13-24(19,21)3/h15,18-21H,4-10,12-13H2,1-3H3/t18-,19-,20-,21+,23-,24-/m0/s1
CADMMMMZZFLIEP-OCCJOITDSA-N
CSID:114047, http://www.chemspider.com/Chemical-Structure.114047.html (accessed 12:28, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.46 (Adapted Stein & Brown method) Melting Pt (deg C): 189.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-008 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 9.426 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.971 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 : 2.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.183E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -6.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.104 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1295 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9069 (months ) Biowin4 (Primary Survey Model) : 2.9550 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2524 Biowin6 (MITI Non-Linear Model): 0.0205 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9620 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): 0.000164 Pa (1.23E-006 mm Hg) Log Koa (Koawin est ): 10.104 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0183 Octanol/air (Koa) model: 0.00312 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.398 Mackay model : 0.594 Octanol/air (Koa) model: 0.2 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.7492 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.905 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5268 Log Koc: 3.722 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 = 1.739 (BCF = 54.85) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 2.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.944E+005 hours (1.643E+004 days) Half-Life from Model Lake : 4.302E+006 hours (1.793E+005 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.0173 1.68 1000 Water 11.9 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.448 1.3e+004 0 Persistence Time: 2.17e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight