Try beta.chemspider
- 5 of 5 defined stereocentres
(8S,11R,13S,14S,17S)-11-(4-Aminophenyl)-17-hydroxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N)C)O
InChI=1S/C27H31NO2/c1-3-13-27(30)14-12-24-22-10-6-18-15-20(29)9-11-21(18)25(22)23(16-26(24,27)2)17-4-7-19(28)8-5-17/h4-5,7-8,15,22-24,30H,6,9-12,14,16,28H2,1-2H3/t22-,23+,24-,26-,27-/m0/s1
MIPBCIAEOBOEKD-YEEPMTPTSA-N
CSID:17588285, http://www.chemspider.com/Chemical-Structure.17588285.html (accessed 00:39, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.83 (Adapted Stein & Brown method) Melting Pt (deg C): 234.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-014 (Modified Grain method) Subcooled liquid VP: 7.26E-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): 0.64 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.352E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -12.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0163 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6553 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7624 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1941 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9590 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): 9.68E-010 Pa (7.26E-012 mm Hg) Log Koa (Koawin est ): 16.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E+003 Octanol/air (Koa) model: 1.09E+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 = 433.2912 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.774 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1445.903687 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.141 Min 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 : 5.187E+004 Log Koc: 4.715 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 = 2.609 (BCF = 406.7) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 1.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.067E+011 hours (4.444E+009 days) Half-Life from Model Lake : 1.164E+012 hours (4.848E+010 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.000181 0.0184 1000 Water 5.99 4.32e+003 1000 Soil 88.4 8.64e+003 1000 Sediment 5.57 3.89e+004 0 Persistence Time: 4.75e+003 hr
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