Try beta.chemspider
- 10 of 10 defined stereocentres
(6alpha,11beta,16alpha,20S)-6,9-Difluoro-11,20-dihydroxy-16-methyl-3-oxo-18,20-cyclopregna-1,4-dien-21-yl valerate
O=C\1\C=C4/[C@](/C=C/1)([C@@]3(F)[C@@H](O)C[C@@]52C[C@@](O)(COC(=O)CCCC)[C@H]2[C@H](C)C[C@H]5[C@@H]3C[C@@H]4F)C
InChI=1S/C27H36F2O5/c1-4-5-6-22(32)34-14-26(33)13-25-12-21(31)27(29)18(17(25)9-15(2)23(25)26)11-20(28)19-10-16(30)7-8-24(19,27)3/h7-8,10,15,17-18,20-21,23,31,33H,4-6,9,11-14H2,1-3H3/t15-,17+,18+,20+,21+,23+,24+,25-,26-,27+/m1/s1
JBHPRIDKPQSAGV-CILCUMCXSA-N
CSID:9213311, http://www.chemspider.com/Chemical-Structure.9213311.html (accessed 07:37, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.67 (Adapted Stein & Brown method) Melting Pt (deg C): 224.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-014 (Modified Grain method) Subcooled liquid VP: 9.13E-012 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): 0.4742 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.818E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -10.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2322 Biowin2 (Non-Linear Model) : 0.0164 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8691 (months ) Biowin4 (Primary Survey Model) : 3.1488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5872 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5045 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): 1.22E-009 Pa (9.13E-012 mm Hg) Log Koa (Koawin est ): 14.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E+003 Octanol/air (Koa) model: 33 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 = 65.2535 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.967 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 : 3136 Log Koc: 3.496 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.073E-002 L/mol-sec Kb Half-Life at pH 8: 1.060 years Kb Half-Life at pH 7: 10.597 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.290 (BCF = 194.9) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 1.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.281E+008 hours (3.867E+007 days) Half-Life from Model Lake : 1.013E+010 hours (4.219E+008 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.069 3.31 1000 Water 12.4 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 2.78 1.3e+004 0 Persistence Time: 1.85e+003 hr
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