Try beta.chemspider
- 4 of 10 defined stereocentres
(1R,2R,11aS,11cR)-11c-Fluoro-1-glycoloyl-1,12-dihydroxy-2,11b,13a-trimethyl-1,2,3,3a,3b,4,5,7a,8,11,11a,11b,11c,12,13,13a-hexadecahydro-7H-benzo[g]cyclopenta[a]phenanthren-7-one
O=C(CO)[C@]4(O)C3(CC(O)[C@]5(F)C2(/C(=C\C(=O)C1[C@@H]2C\C=C/C1)CCC5C3C[C@H]4C)C)C
InChI=1S/C26H35FO5/c1-14-10-19-18-9-8-15-11-20(29)16-6-4-5-7-17(16)24(15,3)25(18,27)21(30)12-23(19,2)26(14,32)22(31)13-28/h4-5,11,14,16-19,21,28,30,32H,6-10,12-13H2,1-3H3/t14-,16?,17+,18?,19?,21?,23?,24?,25+,26+/m1/s1
MNTYVYKSFUXZSR-SWHFJQKRSA-N
CSID:8247799, http://www.chemspider.com/Chemical-Structure.8247799.html (accessed 18:35, May 1, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.01 (Adapted Stein & Brown method) Melting Pt (deg C): 238.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-015 (Modified Grain method) Subcooled liquid VP: 2.87E-013 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): 1.787 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2404 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 : 1.84E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.702E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -5.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.574 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1303 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6388 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8042 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4915 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9358 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): 3.83E-011 Pa (2.87E-013 mm Hg) Log Koa (Koawin est ): 8.574 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.84E+004 Octanol/air (Koa) model: 9.2E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.00731 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 180.8553 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.710 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.301 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 : 1124 Log Koc: 3.051 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 = 1.953 (BCF = 89.81) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.84E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6726 hours (280.3 days) Half-Life from Model Lake : 7.355E+004 hours (3065 days) Removal In Wastewater Treatment: Total removal: 11.95 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00777 0.679 1000 Water 7.67 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 0.726 3.89e+004 0 Persistence Time: 4.12e+003 hr
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