Try beta.chemspider
- 8 of 8 defined stereocentres
(1R,3aS,3bR,7aS,8aR,8bR,8cR,10aS)-1-Acetyl-1-ethoxy-5-fluoro-8b,10a-dimethyl-2,3,3a,3b,7a,8,8a,8b,8c,9,10,10a-dodecahydrocyclopenta[a]cyclopropa[g]phenanthren-7(1H)-one
CCO[C@@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=C(C4=CC(=O)[C@H]5C[C@H]5[C@@]34C)F)C)C(=O)C
InChI=1S/C24H31FO3/c1-5-28-24(13(2)26)9-7-16-14-11-20(25)19-12-21(27)15-10-18(15)23(19,4)17(14)6-8-22(16,24)3/h11-12,14-18H,5-10H2,1-4H3/t14-,15-,16-,17+,18+,22-,23+,24-/m0/s1
NWSNREXWGNWKBT-QHAUNDHQSA-N
CSID:166568, http://www.chemspider.com/Chemical-Structure.166568.html (accessed 17:25, Apr 27, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.08 (Adapted Stein & Brown method) Melting Pt (deg C): 182.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.88E-008 (Modified Grain method) Subcooled liquid VP: 3E-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): 1.647 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0184 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 : 5.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -6.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3220 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6550 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7756 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2437 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0498 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): 0.0004 Pa (3E-006 mm Hg) Log Koa (Koawin est ): 10.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0075 Octanol/air (Koa) model: 0.00891 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.213 Mackay model : 0.375 Octanol/air (Koa) model: 0.416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.5660 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.793 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.106000 E-17 cm3/molecule-sec Half-Life = 0.544 Days (at 7E11 mol/cm3) Half-Life = 13.060 Hrs Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7657 Log Koc: 3.884 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 = 2.323 (BCF = 210.3) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 5.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.009E+005 hours (8370 days) Half-Life from Model Lake : 2.192E+006 hours (9.132E+004 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.00893 2.81 1000 Water 4.9 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 1.74 3.89e+004 0 Persistence Time: 6.44e+003 hr
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