ChemSpider 2D Image | N,N,12,15,15-Pentamethyl-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2,4,6,8,10-pentaene-1-carboxamide | C19H23N3O

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

  • Molecular FormulaC19H23N3O
  • Average mass309.405 Da
  • Monoisotopic mass309.184113 Da
  • ChemSpider ID578004

More details:

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

1,4-Methanophenazine-1(2H)-carboxamide, 3,4-dihydro-N,N,4,11,11-pentamethyl- [ACD/Index Name]
N,N,12,15,15-Pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
N,N,12,15,15-Pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-carboxamid [German] [ACD/IUPAC Name]
N,N,12,15,15-Pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide [ACD/IUPAC Name]
N,N,12,15,15-Pentaméthyl-3,10-diazatétracyclo[10.2.1.02,11.04,9]pentadéca-2,4,6,8,10-pentaène-1-carboxamide [French] [ACD/IUPAC Name]
(1R,4S)-N,N,4,11,11-pentamethyl-1,2,3,4-tetrahydro-1,4-methanophenazine-1-carboxamide
622824-02-6 [RN]
AC1LDBKB
AGN-PC-0JULS4
AKOS000715104
More...

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

AF-399/42309967 [DBID]
BAS 09976631 [DBID]
MLS000039465 [DBID]
SMR000036121 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 456.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.7±25.4 °C
    Index of Refraction: 1.623
    Molar Refractivity: 91.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 154.04
    ACD/KOC (pH 5.5): 1280.89
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.04
    ACD/KOC (pH 7.4): 1280.92
    Polar Surface Area: 46 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 258.5±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  33.38
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.769E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -10.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2586
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8248  (months      )
   Biowin4 (Primary Survey Model) :   3.1464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1955
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7541
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  19.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6749 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.076E+004
      Log Koc:  4.317 

 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 = 1.564 (BCF = 36.61)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.814E+009  hours   (1.589E+008 days)
    Half-Life from Model Lake : 4.161E+010  hours   (1.734E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       2.54e-006       10           1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.24            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement