Try beta.chemspider
- 6 of 6 defined stereocentres
(1S,3aS,3bS,9aR,9bS,11aS)-N,N-Diethyl-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CCCN1C[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/C26H42N2O2/c1-6-15-28-17-19-20-9-10-22(24(30)27(7-2)8-3)25(20,4)14-12-21(19)26(5)13-11-18(29)16-23(26)28/h16,19-22H,6-15,17H2,1-5H3/t19-,20-,21-,22+,25-,26+/m0/s1
OCZSFVBWWMYLHE-XOZDTIMBSA-N
CSID:8426731, http://www.chemspider.com/Chemical-Structure.8426731.html (accessed 05:43, Apr 25, 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) = 3.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.83 (Adapted Stein & Brown method) Melting Pt (deg C): 212.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-010 (Modified Grain method) Subcooled liquid VP: 2.62E-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): 2.073 log Kow used: 3.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.522 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 : 1.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.895E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.60 (KowWin est) Log Kaw used: -11.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1940 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5271 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8378 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1671 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9167 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): 3.49E-006 Pa (2.62E-008 mm Hg) Log Koa (Koawin est ): 14.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.859 Octanol/air (Koa) model: 219 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.969 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.8174 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.706 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): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.503E+005 Log Koc: 5.544 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 = 2.076 (BCF = 119) log Kow used: 3.60 (estimated) Volatilization from Water: Henry LC: 1.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.094E+010 hours (4.557E+008 days) Half-Life from Model Lake : 1.193E+011 hours (4.972E+009 days) Removal In Wastewater Treatment: Total removal: 15.51 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.31 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 9.34e-006 1.4 1000 Water 4.6 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.662 3.89e+004 0 Persistence Time: 7.71e+003 hr
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