ChemSpider 2D Image | 4-[(2E)-2-Benzylidenehydrazino]-6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpyrimidine | C17H18N6

4-[(2E)-2-Benzylidenehydrazino]-6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpyrimidine

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID4489953
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(2E)-2-Benzylidenehydrazino]-6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpyrimidine [ACD/IUPAC Name]
4-[(2E)-2-Benzylidènehydrazino]-6-(3,5-diméthyl-1H-pyrazol-1-yl)-2-méthylpyrimidine [French] [ACD/IUPAC Name]
4-[(2E)-2-Benzylidenhydrazino]-6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpyrimidin [German] [ACD/IUPAC Name]
Benzaldehyde, 2-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methyl-4-pyrimidinyl]hydrazone [ACD/Index Name]
benzaldehyde [6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-methyl-4-pyrimidinyl]hydrazone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 481.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 244.9±28.7 °C
Index of Refraction: 1.649
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 543.94
ACD/KOC (pH 5.5): 3039.17
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 615.11
ACD/KOC (pH 7.4): 3436.84
Polar Surface Area: 68 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 252.5±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  65.33
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  804.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.449E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -13.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8938
   Biowin2 (Non-Linear Model)     :   0.8992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0272
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6960
 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):  5.29E-005 Pa (3.97E-007 mm Hg)
  Log Koa (Koawin est  ): 16.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0567 
       Octanol/air (Koa) model:  3.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3480 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6699
      Log Koc:  3.826 

 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 = 1.317 (BCF = 20.74)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+012  hours   (5.732E+010 days)
    Half-Life from Model Lake : 1.501E+013  hours   (6.253E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       2.32e-008       1.27         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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