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- 4 of 7 defined stereocentres
(1R,10aR,11S,12aS)-1-Ethynyl-7-(4-fluorophenyl)-10a,12a-dimethyl-1,2,3,3a,3b,4,5,7,10,10a,10b,11,12,12a-tetradecahydrocyclopenta[5,6]naphtho[1,2-f]indazole-1,11-diol
Fc1ccc(cc1)n2ncc6c2\C=C5/[C@@](C4C(C3CC[C@](C#C)(O)[C@@]3(C)C[C@@H]4O)CC5)(C6)C
InChI=1S/C28H31FN2O2/c1-4-28(33)12-11-22-21-10-5-18-13-23-17(16-30-31(23)20-8-6-19(29)7-9-20)14-26(18,2)25(21)24(32)15-27(22,28)3/h1,6-9,13,16,21-22,24-25,32-33H,5,10-12,14-15H2,2-3H3/t21?,22?,24-,25?,26-,27-,28-/m0/s1
CPIBWHAJWLRDNO-HNNNXVLNSA-N
CSID:8247800, http://www.chemspider.com/Chemical-Structure.8247800.html (accessed 01:16, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 552.83 (Adapted Stein & Brown method) Melting Pt (deg C): 237.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-015 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 0.1058 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8055 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.471E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -12.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6134 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2541 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8175 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0942 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3077 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): 1.63E-010 Pa (1.22E-012 mm Hg) Log Koa (Koawin est ): 17.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+004 Octanol/air (Koa) model: 6.34E+004 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 = 208.9859 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.653000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.014 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 : 9.275E+004 Log Koc: 4.967 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 = 3.060 (BCF = 1148) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 7.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+011 hours (7.17E+009 days) Half-Life from Model Lake : 1.877E+012 hours (7.822E+010 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.00421 0.763 1000 Water 4.16 4.32e+003 1000 Soil 80.4 8.64e+003 1000 Sediment 15.4 3.89e+004 0 Persistence Time: 6.36e+003 hr
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