ChemSpider 2D Image | 12,15,15-Trimethyl-N-(4-pyridinyl)-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2,4,6,8,10-pentaene-1-carboxamide | C22H22N4O

12,15,15-Trimethyl-N-(4-pyridinyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

  • Molecular FormulaC22H22N4O
  • Average mass358.436 Da
  • Monoisotopic mass358.179352 Da
  • ChemSpider ID2222593

More details:

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

1,4-Methanophenazine-1(2H)-carboxamide, 3,4-dihydro-4,11,11-trimethyl-N-4-pyridinyl- [ACD/Index Name]
12,15,15-Trimethyl-N-(4-pyridinyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-carboxamid [German] [ACD/IUPAC Name]
12,15,15-Trimethyl-N-(4-pyridinyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide [ACD/IUPAC Name]
12,15,15-Triméthyl-N-(4-pyridinyl)-3,10-diazatétracyclo[10.2.1.02,11.04,9]pentadéca-2,4,6,8,10-pentaène-1-carboxamide [French] [ACD/IUPAC Name]
12,15,15-Trimethyl-N-(pyridin-4-yl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
12,15,15-trimethyl-N-(4-pyridinyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
12,15,15-trimethyl-N-4-pyridinyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
4,11,11-trimethyl-N-(pyridin-4-yl)-3,4-dihydro-1,4-methanophenazine-1(2H)-carboxamide
4,11,11-trimethyl-N-pyridin-4-yl-3,4-dihydro-1,4-methanophenazine-1(2H)-carboxamide
578736-26-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42176828 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 581.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.5±30.1 °C
    Index of Refraction: 1.691
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 142.62
    ACD/KOC (pH 5.5): 883.59
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 422.01
    ACD/KOC (pH 7.4): 2614.64
    Polar Surface Area: 68 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 68.2±3.0 dyne/cm
    Molar Volume: 275.3±3.0 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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  2.589
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0405 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.969E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -14.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0807
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5023  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0570  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0482
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3356
 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):  3.57E-007 Pa (2.68E-009 mm Hg)
  Log Koa (Koawin est  ): 18.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4 
       Octanol/air (Koa) model:  1.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9158 E-12 cm3/molecule-sec
      Half-Life =     0.898 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.494E+004
      Log Koc:  4.929 

 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 = 2.300 (BCF = 199.7)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+013  hours   (1.14E+012 days)
    Half-Life from Model Lake : 2.986E+014  hours   (1.244E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       3.48e-008       21.5         1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 8.03e+003 hr

    Click to predict properties on the Chemicalize site


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