ChemSpider 2D Image | 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-N'-[(2E)-1-phenyl-2-butanylidene]acetohydrazide | C17H22N4O

2-(3,5-Dimethyl-1H-pyrazol-1-yl)-N'-[(2E)-1-phenyl-2-butanylidene]acetohydrazide

  • Molecular FormulaC17H22N4O
  • Average mass298.383 Da
  • Monoisotopic mass298.179352 Da
  • ChemSpider ID4542443
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-1-acetic acid, 3,5-dimethyl-, 2-[(1E)-1-(phenylmethyl)propylidene]hydrazide [ACD/Index Name]
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-N'-[(2E)-1-phenyl-2-butanyliden]acetohydrazid [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-N'-[(2E)-1-phenyl-2-butanylidene]acetohydrazide [ACD/IUPAC Name]
2-(3,5-Diméthyl-1H-pyrazol-1-yl)-N'-[(2E)-1-phényl-2-butanylidène]acétohydrazide [French] [ACD/IUPAC Name]
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(2E)-1-phenylbutan-2-ylidene]acetohydrazide
2-(3,5-DIMETHYLPYRAZOL-1-YL)-N-(1-PHENYLBUTAN-2-YLIDENEAMINO)ACETAMIDE
2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-1-phenylbutan-2-ylideneamino]acetamide
342637-62-1 [RN]
C17H22N4O

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 89.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.35
ACD/KOC (pH 5.5): 914.86
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.59
ACD/KOC (pH 7.4): 917.08
Polar Surface Area: 59 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 268.9±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  1.768
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.330E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8976
   Biowin2 (Non-Linear Model)     :   0.9090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3372  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2165  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0002
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4112
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 14.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  26.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.9374 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.969E+004
      Log Koc:  4.473 

 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 = 2.772 (BCF = 591.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+008  hours   (5.726E+006 days)
    Half-Life from Model Lake : 1.499E+009  hours   (6.246E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000411        1.23         1000       
   Water     10              900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  7.69            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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