ChemSpider 2D Image | N-(4-Acetylphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2,4,6,8,10-pentaene-1-carboxamide | C25H25N3O2

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

  • Molecular FormulaC25H25N3O2
  • Average mass399.485 Da
  • Monoisotopic mass399.194672 Da
  • ChemSpider ID2223343

More details:

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

1,4-Methanophenazine-1(2H)-carboxamide, N-(4-acetylphenyl)-3,4-dihydro-4,11,11-trimethyl- [ACD/Index Name]
N-(4-Acetylphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
N-(4-Acetylphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-carboxamid [German] [ACD/IUPAC Name]
N-(4-Acetylphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide [ACD/IUPAC Name]
N-(4-Acétylphényl)-12,15,15-triméthyl-3,10-diazatétracyclo[10.2.1.02,11.04,9]pentadéca-2,4,6,8,10-pentaène-1-carboxamide [French] [ACD/IUPAC Name]
1212491-73-0 [RN]
622364-67-4 [RN]
LJNDZDTVFGEIRP-UHFFFAOYSA-N
N-(4-acetylphenyl)(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.0<2,11>.0<4,9>]pentadeca-2(11),3,5,7,9-pentaenyl)carboxamide
N-(4-acetylphenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),3,5,7,9-pentaene-1-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42176803 [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: 618.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.7±3.0 kJ/mol
    Flash Point: 328.0±31.5 °C
    Index of Refraction: 1.671
    Molar Refractivity: 117.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1316.50
    ACD/KOC (pH 5.5): 5949.47
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1316.46
    ACD/KOC (pH 7.4): 5949.29
    Polar Surface Area: 72 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 313.6±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-013  (Modified Grain method)
    Subcooled liquid VP: 2.43E-010 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):  0.7909
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.769E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -14.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2225
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9943  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4481
 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):  3.24E-008 Pa (2.43E-010 mm Hg)
  Log Koa (Koawin est  ): 18.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.6 
       Octanol/air (Koa) model:  1.73E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9805 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.372E+004
      Log Koc:  4.375 

 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 = 1.698 (BCF = 49.87)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+013  hours   (8.661E+011 days)
    Half-Life from Model Lake : 2.268E+014  hours   (9.448E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       5.72e-007       12.2         1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.85            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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