Try beta.chemspider
- 3 of 7 defined stereocentres
(2S)-2-[(10R,13S,17R)-10,13-Dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
O=CC([C@H]1CCC2C4C(CC[C@]12C)[C@@]3(/C(=C\C(=O)CC3)CC4)C)C
InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14?,17?,18-,19?,20?,21+,22-/m1/s1
XVPJEGGIGJLDQK-YUWNJXJJSA-N
CSID:7994579, http://www.chemspider.com/Chemical-Structure.7994579.html (accessed 10:47, May 13, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.55 (Adapted Stein & Brown method) Melting Pt (deg C): 152.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-007 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 0.9012 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.300E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -5.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5148 Biowin2 (Non-Linear Model) : 0.8355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0488 (months ) Biowin4 (Primary Survey Model) : 3.2413 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5636 Biowin6 (MITI Non-Linear Model): 0.2277 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3821 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): 0.000727 Pa (5.45E-006 mm Hg) Log Koa (Koawin est ): 9.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00413 Octanol/air (Koa) model: 0.00167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.13 Mackay model : 0.248 Octanol/air (Koa) model: 0.118 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.0197 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.980 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): 0.189 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.722E+004 Log Koc: 4.236 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 = 2.876 (BCF = 751.8) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.57E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6761 hours (281.7 days) Half-Life from Model Lake : 7.391E+004 hours (3079 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.56 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 0.0418 1.81 1000 Water 10.9 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 14.9 1.3e+004 0 Persistence Time: 1.94e+003 hr
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