ChemSpider 2D Image | 4-(4-{[4-(DIMETHYLCARBAMOYL)PHENYL]AMINO}PHTHALAZIN-1-YL)BENZAMIDE | C24H21N5O2

4-(4-{[4-(DIMETHYLCARBAMOYL)PHENYL]AMINO}PHTHALAZIN-1-YL)BENZAMIDE

  • Molecular FormulaC24H21N5O2
  • Average mass411.456 Da
  • Monoisotopic mass411.169525 Da
  • ChemSpider ID2397183

More details:

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

4-(4-{[4-(DIMETHYLCARBAMOYL)PHENYL]AMINO}PHTHALAZIN-1-YL)BENZAMIDE
4-{[4-(4-Carbamoylphényl)-1-phtalazinyl]amino}-N,N-diméthylbenzamide [French] [ACD/IUPAC Name]
4-{[4-(4-Carbamoylphenyl)-1-phthalazinyl]amino}-N,N-dimethylbenzamid [German] [ACD/IUPAC Name]
4-{[4-(4-Carbamoylphenyl)-1-phthalazinyl]amino}-N,N-dimethylbenzamide [ACD/IUPAC Name]
4-{[4-(4-carbamoylphenyl)phthalazin-1-yl]amino}-N,N-dimethylbenzamide
Benzamide, 4-[[4-[4-(aminocarbonyl)phenyl]-1-phthalazinyl]amino]-N,N-dimethyl- [ACD/Index Name]
375355-44-5 [RN]
4-({4-[4-(aminocarbonyl)phenyl]phthalazin-1-yl}amino)-N,N-dimethylbenzamide
4-[4-[4-(dimethylcarbamoyl)anilino]phthalazin-1-yl]benzamide

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

BAS 02999396 [DBID]
ZINC00891799 [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: 708.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.7±3.0 kJ/mol
    Flash Point: 382.4±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 121.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 33.45
    ACD/KOC (pH 5.5): 413.71
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 38.03
    ACD/KOC (pH 7.4): 470.34
    Polar Surface Area: 101 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 315.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-017  (Modified Grain method)
    Subcooled liquid VP: 7.64E-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):  18.47
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -18.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7382
   Biowin2 (Non-Linear Model)     :   0.6551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0465  (months      )
   Biowin4 (Primary Survey Model) :   3.5566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3170
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8818
 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):  1.02E-011 Pa (7.64E-014 mm Hg)
  Log Koa (Koawin est  ): 21.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+005 
       Octanol/air (Koa) model:  3.67E+008 
   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 = 179.5257 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 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    :  1.494E+004
      Log Koc:  4.174 

 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 = 1.237 (BCF = 17.26)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.195E+017  hours   (9.147E+015 days)
    Half-Life from Model Lake : 2.395E+018  hours   (9.978E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       8.82e-007       1.43         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

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