Try beta.chemspider
- 7 of 7 defined stereocentres
(4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-Dimethyl-N-(2-methyl-2-propanyl)-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxamide
O=C(NC(C)(C)C)[C@@H]2[C@]1(CC[C@H]3[C@H]([C@@H]1CC2)CC[C@H]4NC(=O)CC[C@]34C)C
InChI=1S/C23H38N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h14-18H,6-13H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
ZOIUUCNFVDJSJK-WSBQPABSSA-N
CSID:8040080, http://www.chemspider.com/Chemical-Structure.8040080.html (accessed 00:51, May 10, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.94 (Adapted Stein & Brown method) Melting Pt (deg C): 235.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-012 (Modified Grain method) Subcooled liquid VP: 1.55E-009 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): 5.357 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 353.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.673E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -8.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4377 Biowin2 (Non-Linear Model) : 0.1094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6266 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2579 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2760 Biowin6 (MITI Non-Linear Model): 0.0184 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4631 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): 2.07E-007 Pa (1.55E-009 mm Hg) Log Koa (Koawin est ): 11.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.5 Octanol/air (Koa) model: 0.192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.5754 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.306E+004 Log Koc: 4.725 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 = 1.927 (BCF = 84.56) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 8.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.409E+007 hours (5.872E+005 days) Half-Life from Model Lake : 1.537E+008 hours (6.406E+006 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.0315 5.18 1000 Water 6.59 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 0.558 3.89e+004 0 Persistence Time: 5.09e+003 hr
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