ChemSpider 2D Image | 4-{4-[(4-Carbamoylphenyl)amino]-1-phthalazinyl}-N,N-diethylbenzamide | C26H25N5O2

4-{4-[(4-Carbamoylphenyl)amino]-1-phthalazinyl}-N,N-diethylbenzamide

  • Molecular FormulaC26H25N5O2
  • Average mass439.509 Da
  • Monoisotopic mass439.200836 Da
  • ChemSpider ID4916293

More details:

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

4-{4-[(4-Carbamoylphényl)amino]-1-phtalazinyl}-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
4-{4-[(4-Carbamoylphenyl)amino]-1-phthalazinyl}-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
4-{4-[(4-Carbamoylphenyl)amino]-1-phthalazinyl}-N,N-diethylbenzamide [ACD/IUPAC Name]
4-{4-[(4-carbamoylphenyl)amino]phthalazin-1-yl}-N,N-diethylbenzamide
Benzamide, 4-[4-[[4-(aminocarbonyl)phenyl]amino]-1-phthalazinyl]-N,N-diethyl- [ACD/Index Name]
364749-38-2 [RN]
4-(4-{[4-(aminocarbonyl)phenyl]amino}phthalazin-1-yl)-N,N-diethylbenzamide
4-[4-(4-carbamoylanilino)phthalazin-1-yl]-N,N-diethylbenzamide

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

ZINC02293882 [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: 717.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.8±3.0 kJ/mol
    Flash Point: 387.5±32.9 °C
    Index of Refraction: 1.675
    Molar Refractivity: 130.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 173.69
    ACD/KOC (pH 5.5): 1359.11
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.53
    ACD/KOC (pH 7.4): 1490.90
    Polar Surface Area: 101 Å2
    Polarizability: 51.9±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 348.3±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-018  (Modified Grain method)
    Subcooled liquid VP: 1.81E-014 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):  1.787
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.560E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -18.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7249
   Biowin2 (Non-Linear Model)     :   0.5605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9845  (months      )
   Biowin4 (Primary Survey Model) :   3.5161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3016
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8298
 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):  2.41E-012 Pa (1.81E-014 mm Hg)
  Log Koa (Koawin est  ): 21.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+006 
       Octanol/air (Koa) model:  1.99E+009 
   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 = 186.4039 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 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    :  5.579E+004
      Log Koc:  4.747 

 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 = 1.993 (BCF = 98.47)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+017  hours   (5.361E+015 days)
    Half-Life from Model Lake : 1.404E+018  hours   (5.848E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       5.94e-006       1.38         1000       
   Water     9.2             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.792           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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