ChemSpider 2D Image | 2-[2-(4-Nitrobenzoyl)hydrazino]-2-oxoethyl 4-oxo-3-phenyl-3,4-dihydro-1-phthalazinecarboxylate | C24H17N5O7

2-[2-(4-Nitrobenzoyl)hydrazino]-2-oxoethyl 4-oxo-3-phenyl-3,4-dihydro-1-phthalazinecarboxylate

  • Molecular FormulaC24H17N5O7
  • Average mass487.421 Da
  • Monoisotopic mass487.112793 Da
  • ChemSpider ID4188247

More details:

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

1-Phthalazinecarboxylic acid, 3,4-dihydro-4-oxo-3-phenyl-, 2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl ester [ACD/Index Name]
2-[2-(4-Nitrobenzoyl)hydrazino]-2-oxoethyl 4-oxo-3-phenyl-3,4-dihydro-1-phthalazinecarboxylate [ACD/IUPAC Name]
2-[2-(4-Nitrobenzoyl)hydrazino]-2-oxoethyl-4-oxo-3-phenyl-3,4-dihydro-1-phthalazincarboxylat [German] [ACD/IUPAC Name]
4-Oxo-3-phényl-3,4-dihydro-1-phtalazinecarboxylate de 2-[2-(4-nitrobenzoyl)hydrazino]-2-oxoéthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 126.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.24
ACD/KOC (pH 5.5): 427.37
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.48
ACD/KOC (pH 7.4): 417.54
Polar Surface Area: 163 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 330.3±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  796.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-020  (Modified Grain method)
    Subcooled liquid VP: 4.14E-016 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):  0.8381
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.176E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -18.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5127
   Biowin2 (Non-Linear Model)     :   0.3675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1146  (months      )
   Biowin4 (Primary Survey Model) :   3.2700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7986
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2025
 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):  5.52E-014 Pa (4.14E-016 mm Hg)
  Log Koa (Koawin est  ): 21.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E+007 
       Octanol/air (Koa) model:  7.38E+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 =  28.6086 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.486 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    :  8276
      Log Koc:  3.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.589E-004  L/mol-sec
  Kb Half-Life at pH 8:      33.334  years  
  Kb Half-Life at pH 7:     333.343  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.664 (BCF = 46.15)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.351E+017  hours   (5.628E+015 days)
    Half-Life from Model Lake : 1.473E+018  hours   (6.14E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.000329        8.97         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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