ChemSpider 2D Image | MFCD03030271 | C17H15ClN4O2

MFCD03030271

  • Molecular FormulaC17H15ClN4O2
  • Average mass342.780 Da
  • Monoisotopic mass342.088348 Da
  • ChemSpider ID3925313

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-[4-[(4-chlorophenyl)methoxy]phenyl]-, hydrazide [ACD/Index Name]
3-(4-((4-CHLOROBENZYL)OXY)PHENYL)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-{4-[(4-Chlorbenzyl)oxy]phenyl}-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-{4-[(4-Chlorobenzyl)oxy]phenyl}-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-{4-[(4-Chlorobenzyl)oxy]phényl}-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
5-[4-[(4-Chlorophenyl)methoxy]phenyl]-1H-pyrazole-3-carboxylic acid hydrazide
763111-31-5 [RN]
MFCD03030271
3-{4-[(4-chlorophenyl)methoxy]phenyl}-1H-pyrazole-5-carbohydrazide
SALOR-INT L476331-1EA

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: 1.656
Molar Refractivity: 92.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.47
ACD/KOC (pH 5.5): 332.93
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.50
ACD/KOC (pH 7.4): 333.35
Polar Surface Area: 93 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 250.4±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-013  (Modified Grain method)
    Subcooled liquid VP: 1.54E-010 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):  38.28
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1133.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.844E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -16.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5338
   Biowin2 (Non-Linear Model)     :   0.1644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1769  (months      )
   Biowin4 (Primary Survey Model) :   3.2650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4610
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2544
 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):  2.05E-008 Pa (1.54E-010 mm Hg)
  Log Koa (Koawin est  ): 18.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  146 
       Octanol/air (Koa) model:  1.52E+006 
   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 =  54.5920 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.351 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    :  1.026E+004
      Log Koc:  4.011 

 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 = 1.331 (BCF = 21.43)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.302E+014  hours   (2.626E+013 days)
    Half-Life from Model Lake : 6.875E+015  hours   (2.865E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       9.43e-008       4.7          1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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