ChemSpider 2D Image | (3aS,5S,6aR,7aS,12aS)-5-Methyltetradecahydro-11H-pyrido[1',2':3,4]pyrimido[2,1,6-de]quinolizin-11-one | C16H26N2O

(3aS,5S,6aR,7aS,12aS)-5-Methyltetradecahydro-11H-pyrido[1',2':3,4]pyrimido[2,1,6-de]quinolizin-11-one

  • Molecular FormulaC16H26N2O
  • Average mass262.390 Da
  • Monoisotopic mass262.204498 Da
  • ChemSpider ID390906
  • defined stereocentres - 5 of 5 defined stereocentres


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(3aS,5S,6aR,7aS,12aS)-5-Methyltetradecahydro-11H-pyrido[1',2':3,4]pyrimido[2,1,6-de]chinolizin-11-on [German] [ACD/IUPAC Name]
(3aS,5S,6aR,7aS,12aS)-5-Methyltetradecahydro-11H-pyrido[1',2':3,4]pyrimido[2,1,6-de]quinolizin-11-one [ACD/IUPAC Name]
(3aS,5S,6aR,7aS,12aS)-5-Méthyltétradécahydro-11H-pyrido[1',2':3,4]pyrimido[2,1,6-de]quinolizin-11-one [French] [ACD/IUPAC Name]
11H-Pyrido[1',2':3,4]pyrimido[2,1,6-de]quinolizin-11-one, tetradecahydro-5-methyl-, (3aS,5S,6aR,7aS,12aS)- [ACD/Index Name]
()-cernuine
11H-PYRIDO[1',2':3,4]PYRIMIDO[2,1,6-DE]- QUINOLIZIN-11-ONE,TETRADECAHYDRO-5-METHYL-,(3AS,5S,6AR,7AS,12AS)-
6880-84-8 [RN]
Cernuine

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09860 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 402.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 170.6±15.2 °C
Index of Refraction: 1.572
Molar Refractivity: 75.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 7.97
ACD/KOC (pH 7.4): 84.64
Polar Surface Area: 24 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 230.3±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 2.15E-005 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):  79.56
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.859E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -6.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6275
   Biowin2 (Non-Linear Model)     :   0.4381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2135
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7691
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 9.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.000731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.0553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.9466 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.267E+004
      Log Koc:  4.103 

 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 = 1.468 (BCF = 29.35)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.747E+005  hours   (7278 days)
    Half-Life from Model Lake : 1.906E+006  hours   (7.94E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.0262          1.37         1000       
   Water     16.4            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.253           8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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