ChemSpider 2D Image | N'-[(4-Fluorophenyl)sulfonyl]-4-oxo-3-propyl-3,4-dihydro-1-phthalazinecarbohydrazide | C18H17FN4O4S

N'-[(4-Fluorophenyl)sulfonyl]-4-oxo-3-propyl-3,4-dihydro-1-phthalazinecarbohydrazide

  • Molecular FormulaC18H17FN4O4S
  • Average mass404.415 Da
  • Monoisotopic mass404.095459 Da
  • ChemSpider ID6772905

More details:

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

1-Phthalazinecarboxylic acid, 3,4-dihydro-4-oxo-3-propyl-, 2-[(4-fluorophenyl)sulfonyl]hydrazide [ACD/Index Name]
N'-[(4-Fluorophényl)sulfonyl]-4-oxo-3-propyl-3,4-dihydro-1-phtalazinecarbohydrazide [French] [ACD/IUPAC Name]
N'-[(4-Fluorophenyl)sulfonyl]-4-oxo-3-propyl-3,4-dihydro-1-phthalazinecarbohydrazide [ACD/IUPAC Name]
N'-[(4-Fluorphenyl)sulfonyl]-4-oxo-3-propyl-3,4-dihydro-1-phthalazincarbohydrazid [German] [ACD/IUPAC Name]
N`-(4-FLUOROBENZENESULFONYL)-4-OXO-3-PROPYLPHTHALAZINE-1-CARBOHYDRAZIDE

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

ZINC07380639 [DBID]

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: 1.654
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 4.96
ACD/KOC (pH 5.5): 92.62
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.18
Polar Surface Area: 116 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 56.5±7.0 dyne/cm
Molar Volume: 278.5±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-014  (Modified Grain method)
    Subcooled liquid VP: 8.79E-012 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):  38.39
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  505.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -12.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2550
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8985  (months      )
   Biowin4 (Primary Survey Model) :   3.2777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6816
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0451
 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):  1.17E-009 Pa (8.79E-012 mm Hg)
  Log Koa (Koawin est  ): 14.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+003 
       Octanol/air (Koa) model:  38.5 
   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 =  30.9644 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.145 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    :  4.743E+004
      Log Koc:  4.676 

 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 = 0.990 (BCF = 9.774)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.886E+010  hours   (2.036E+009 days)
    Half-Life from Model Lake :  5.33E+011  hours   (2.221E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0268          8.29         1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 1.95e+003 hr

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