- 8 of 9 defined stereocentres
(2S)-2-[(7R,8R,9S,10R,12S,13S,14S,17R)-7,12-Dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CC([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)O)O)C)C(=O)O
InChI=1S/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/t11?,14-,15+,16+,17-,18+,19+,21+,22-/m1/s1
RIPUUOOMDLZCBV-BQUBXLDDSA-N
CSID:168643, http://www.chemspider.com/Chemical-Structure.168643.html (accessed 08:09, Mar 29, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.17 (Adapted Stein & Brown method) Melting Pt (deg C): 223.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-014 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 209 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1920.3 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 : 7.93E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.945E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -13.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.499 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5984 Biowin2 (Non-Linear Model) : 0.0346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6094 (weeks-months) Biowin4 (Primary Survey Model) : 3.6228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4772 Biowin6 (MITI Non-Linear Model): 0.0357 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6405 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): 1.47E-009 Pa (1.1E-011 mm Hg) Log Koa (Koawin est ): 15.499 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+003 Octanol/air (Koa) model: 774 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 = 81.5433 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.574 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 19.34 Log Koc: 1.287 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: 2.01 (estimated) Volatilization from Water: Henry LC: 7.93E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.429E+012 hours (5.953E+010 days) Half-Life from Model Lake : 1.559E+013 hours (6.494E+011 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 0.000896 2.74 1000 Water 22.9 900 1000 Soil 77 1.8e+003 1000 Sediment 0.0894 8.1e+003 0 Persistence Time: 1.42e+003 hr
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