ChemSpider 2D Image | N'-{3-[4-(4-Chlorophenyl)-1-oxo-2(1H)-phthalazinyl]propanoyl}benzohydrazide | C24H19ClN4O3

N'-{3-[4-(4-Chlorophenyl)-1-oxo-2(1H)-phthalazinyl]propanoyl}benzohydrazide

  • Molecular FormulaC24H19ClN4O3
  • Average mass446.886 Da
  • Monoisotopic mass446.114563 Da
  • ChemSpider ID1456078

More details:

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

2(1H)-Phthalazinepropanoic acid, 4-(4-chlorophenyl)-1-oxo-, 2-benzoylhydrazide [ACD/Index Name]
N'-{3-[4-(4-Chlorophényl)-1-oxo-2(1H)-phtalazinyl]propanoyl}benzohydrazide [French] [ACD/IUPAC Name]
N'-{3-[4-(4-Chlorophenyl)-1-oxo-2(1H)-phthalazinyl]propanoyl}benzohydrazide [ACD/IUPAC Name]
N'-{3-[4-(4-Chlorphenyl)-1-oxo-2(1H)-phthalazinyl]propanoyl}benzohydrazid [German] [ACD/IUPAC Name]
840471-13-8 [RN]
AC1LYY3V
AGN-PC-0KA0AE
AKOS003664835
Benzoic acid N'-{3-[4-(4-chloro-phenyl)-1-oxo-1H-phthalazin-2-yl]-propionyl}-hydrazide
MCULE-8692946398
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 123.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.41
    ACD/KOC (pH 5.5): 1002.71
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 109.35
    ACD/KOC (pH 7.4): 1002.15
    Polar Surface Area: 91 Å2
    Polarizability: 48.9±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 330.6±7.0 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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-018  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  8.131
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2053 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.066E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -17.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4805
   Biowin2 (Non-Linear Model)     :   0.0278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0270  (months      )
   Biowin4 (Primary Survey Model) :   3.0425  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7785
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5366
 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):  2.87E-012 Pa (2.15E-014 mm Hg)
  Log Koa (Koawin est  ): 19.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+006 
       Octanol/air (Koa) model:  1.15E+007 
   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 =  49.1352 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.612 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    :  3.49E+005
      Log Koc:  5.543 

 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 = 1.358 (BCF = 22.81)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.073E+015  hours   (2.114E+014 days)
    Half-Life from Model Lake : 5.534E+016  hours   (2.306E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.000143        5.22         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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