Try beta.chemspider
- 7 of 7 defined stereocentres
3-[(7R,8R,9S,10R,13S,14S,17R)-17-Hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
CCC[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(CCC(=O)O)O)C
InChI=1S/C25H38O4/c1-4-5-16-14-17-15-18(26)6-10-23(17,2)19-7-11-24(3)20(22(16)19)8-12-25(24,29)13-9-21(27)28/h15-16,19-20,22,29H,4-14H2,1-3H3,(H,27,28)/t16-,19+,20+,22-,23+,24+,25-/m1/s1
DNHCHRGCTVRAFT-JEHIOXJOSA-N
CSID:2298559, http://www.chemspider.com/Chemical-Structure.2298559.html (accessed 07:55, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.57 (Adapted Stein & Brown method) Melting Pt (deg C): 219.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.16E-013 (Modified Grain method) Subcooled liquid VP: 6.23E-011 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): 1.652 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.655E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -11.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0836 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0153 (months ) Biowin4 (Primary Survey Model) : 3.1699 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4092 Biowin6 (MITI Non-Linear Model): 0.0479 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2623 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): 8.31E-009 Pa (6.23E-011 mm Hg) Log Koa (Koawin est ): 16.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 361 Octanol/air (Koa) model: 4.12E+003 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 = 113.3167 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.133 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2289 Log Koc: 3.360 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 = 0.500 (BCF = 3.162) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 1.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.088E+010 hours (4.532E+008 days) Half-Life from Model Lake : 1.187E+011 hours (4.944E+009 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 0.00742 2.07 1000 Water 7.14 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 16.4 1.3e+004 0 Persistence Time: 3.05e+003 hr
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