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ChemSpider 2D Image | 4-Oxo-3-phenyl-3,4-dihydro-1-phthalazinecarbohydrazide | C15H12N4O2

4-Oxo-3-phenyl-3,4-dihydro-1-phthalazinecarbohydrazide

  • Molecular FormulaC15H12N4O2
  • Average mass280.281 Da
  • Monoisotopic mass280.096039 Da
  • ChemSpider ID1559417

More details:

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

1-Phthalazinecarboxylic acid, 3,4-dihydro-4-oxo-3-phenyl-, hydrazide [ACD/Index Name]
4-Oxo-3-phényl-3,4-dihydro-1-phtalazinecarbohydrazide [French] [ACD/IUPAC Name]
4-Oxo-3-phenyl-3,4-dihydro-1-phthalazincarbohydrazid [German] [ACD/IUPAC Name]
4-Oxo-3-phenyl-3,4-dihydro-1-phthalazinecarbohydrazide [ACD/IUPAC Name]
4-oxo-3-phenyl-3,4-dihydrophthalazine-1-carbohydrazide
106882-45-5 [RN]
4-OXO-3-PHENYLPHTHALAZINE-1-CARBOHYDRAZIDE
MFCD01101759 [MDL number]

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

ZINC02619071 [DBID]

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: 1.704
Molar Refractivity: 77.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.78
ACD/KOC (pH 5.5): 72.38
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 60.62
Polar Surface Area: 88 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 200.1±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-011  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  1080
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -11.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7422
   Biowin2 (Non-Linear Model)     :   0.6959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4207
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  6.33E-007 Pa (4.75E-009 mm Hg)
  Log Koa (Koawin est  ): 12.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74 
       Octanol/air (Koa) model:  0.628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8325 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.879 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    :  1858
      Log Koc:  3.269 

 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 = 0.355 (BCF = 2.263)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.376E+009  hours   (1.823E+008 days)
    Half-Life from Model Lake : 4.774E+010  hours   (1.989E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000747        11.8         1000       
   Water     35.3            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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