ChemSpider 2D Image | N-(4-Fluorophenyl)-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 | C23H22FN3O

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

  • Molecular FormulaC23H22FN3O
  • Average mass375.439 Da
  • Monoisotopic mass375.174683 Da
  • ChemSpider ID2222808

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

1,4-Methanophenazine-1(2H)-carboxamide, N-(4-fluorophenyl)-3,4-dihydro-4,11,11-trimethyl- [ACD/Index Name]
N-(4-Fluorophenyl)-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-Fluorophenyl)-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-Fluorophényl)-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]
N-(4-Fluorphenyl)-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]
573948-51-3 [RN]
AC1MHCOH
AGN-PC-0K2EDU
AKOS002182270
AKOS016088546
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42176801 [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: 559.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 292.0±30.1 °C
    Index of Refraction: 1.673
    Molar Refractivity: 107.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1765.15
    ACD/KOC (pH 5.5): 7339.06
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1764.94
    ACD/KOC (pH 7.4): 7338.19
    Polar Surface Area: 55 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 286.3±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-011  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  0.4002
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.592E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -11.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5828
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2720  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0485
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9767
 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):  5.76E-007 Pa (4.32E-009 mm Hg)
  Log Koa (Koawin est  ): 16.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21 
       Octanol/air (Koa) model:  8.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7507 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.376E+005
      Log Koc:  5.139 

 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 = 2.938 (BCF = 867.2)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.143E+010  hours   (1.309E+009 days)
    Half-Life from Model Lake : 3.428E+011  hours   (1.428E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       1.71e-005       18.7         1000       
   Water     3.32            4.32e+003    1000       
   Soil      88.2            8.64e+003    1000       
   Sediment  8.52            3.89e+004    0          
     Persistence Time: 8.89e+003 hr

    Click to predict properties on the Chemicalize site


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