Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,3aS,3bS,9aR,9bS,11aS)-5-Butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CCCCN1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)C(=O)N(CC)CC
InChI=1S/C27H44N2O2/c1-6-9-16-29-18-20-21-10-11-23(25(31)28(7-2)8-3)26(21,4)15-13-22(20)27(5)14-12-19(30)17-24(27)29/h17,20-23H,6-16,18H2,1-5H3/t20-,21-,22-,23+,26-,27+/m0/s1
GCNIAMGXSPUREJ-WCGMZUJWSA-N
CSID:8585776, http://www.chemspider.com/Chemical-Structure.8585776.html (accessed 06:08, Jul 6, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.43 (Adapted Stein & Brown method) Melting Pt (deg C): 218.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-010 (Modified Grain method) Subcooled liquid VP: 1.33E-008 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): 0.645 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3597 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.006E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -11.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2958 Biowin2 (Non-Linear Model) : 0.0093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7945 (months ) Biowin4 (Primary Survey Model) : 3.0867 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1748 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2085 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): 1.77E-006 Pa (1.33E-008 mm Hg) Log Koa (Koawin est ): 15.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69 Octanol/air (Koa) model: 521 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.2305 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.461E+005 Log Koc: 5.810 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 = 2.454 (BCF = 284.3) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.36E+009 hours (3.483E+008 days) Half-Life from Model Lake : 9.12E+010 hours (3.8E+009 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 6.47e-005 1.39 1000 Water 8.37 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
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