ChemSpider 2D Image | MFCD02076139 | C25H31N5O

MFCD02076139

  • Molecular FormulaC25H31N5O
  • Average mass417.547 Da
  • Monoisotopic mass417.252869 Da
  • ChemSpider ID4796315

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-[4-(2-methylpropyl)phenyl]-, 2-[(1E)-[4-(diethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
MFCD02076139
N'-{(E)-[4-(Diethylamino)phenyl]methylen}-3-(4-isobutylphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Diethylamino)phenyl]methylene}-3-(4-isobutylphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Diéthylamino)phényl]méthylène}-3-(4-isobutylphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(diethylamino)phenyl]methylidene}-3-(4-isobutylphenyl)-1H-pyrazole-5-carbohydrazide
1310347-40-0 [RN]
N'-(4-(DIETHYLAMINO)BENZYLIDENE)-3-(4-ISOBUTYL-PH)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxamide
N'-{(E)-[4-(diethylamino)phenyl]methylidene}-3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carbohydrazide

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.594
    Molar Refractivity: 126.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 1883.52
    ACD/KOC (pH 5.5): 6496.86
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3369.96
    ACD/KOC (pH 7.4): 11624.08
    Polar Surface Area: 73 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 372.6±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-014  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  0.03119
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.850E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3982
   Biowin2 (Non-Linear Model)     :   0.0103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9468  (months      )
   Biowin4 (Primary Survey Model) :   2.8888  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5566
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6185
 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):  8.68E-010 Pa (6.51E-012 mm Hg)
  Log Koa (Koawin est  ): 18.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E+003 
       Octanol/air (Koa) model:  1.73E+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 = 229.0165 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 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    :  2.546E+005
      Log Koc:  5.406 

 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 = 3.703 (BCF = 5042)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.574E+011  hours   (2.739E+010 days)
    Half-Life from Model Lake : 7.171E+012  hours   (2.988E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.0013          1.12         1000       
   Water     3.29            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.56e+003 hr

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