ChemSpider 2D Image | 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanehydrazide | C14H18N4O

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanehydrazide

  • Molecular FormulaC14H18N4O
  • Average mass258.319 Da
  • Monoisotopic mass258.148071 Da
  • ChemSpider ID5380667

More details:

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

1004643-37-1 [RN]
1H-Pyrazole-4-propanoic acid, 3,5-dimethyl-1-phenyl-, hydrazide [ACD/Index Name]
3-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)propanehydrazide [ACD/IUPAC Name]
3-(3,5-Diméthyl-1-phényl-1H-pyrazol-4-yl)propanehydrazide [French] [ACD/IUPAC Name]
3-(3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)propanhydrazid [German] [ACD/IUPAC Name]
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanehydrazide
3,5-Dimethyl-1-phenyl-1H-pyrazole-4-propanoic acid hydrazide
3-(3,5-Dimethyl-1-phenyl-1 H -pyrazol-4-yl)-propio
3-(3,5-Dimethyl-1-phenyl-1 H -pyrazol-4-yl)-propionic acid hydrazide
3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02537697 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 498.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 255.0±25.4 °C
    Index of Refraction: 1.614
    Molar Refractivity: 74.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.15
    ACD/KOC (pH 5.5): 96.21
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.17
    ACD/KOC (pH 7.4): 96.70
    Polar Surface Area: 73 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 213.5±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.96E-007 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):  918.4
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0408e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.869E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -15.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9167
   Biowin2 (Non-Linear Model)     :   0.9464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3116
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2622
 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):  3.95E-005 Pa (2.96E-007 mm Hg)
  Log Koa (Koawin est  ): 16.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.076 
       Octanol/air (Koa) model:  1.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.733 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6636 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5034
      Log Koc:  3.702 

 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 = 0.530 (BCF = 3.391)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.191E+013  hours   (2.58E+012 days)
    Half-Life from Model Lake : 6.754E+014  hours   (2.814E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       8.18e-010       5.17         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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