ChemSpider 2D Image | 5-Chloro-1,3-dimethyl-4-[(E)-(phenylhydrazono)methyl]-1H-pyrazole | C12H13ClN4

5-Chloro-1,3-dimethyl-4-[(E)-(phenylhydrazono)methyl]-1H-pyrazole

  • Molecular FormulaC12H13ClN4
  • Average mass248.711 Da
  • Monoisotopic mass248.082870 Da
  • ChemSpider ID7856332

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-4-carboxaldehyde, 5-chloro-1,3-dimethyl-, 2-phenylhydrazone [ACD/Index Name]
5-Chlor-1,3-dimethyl-4-[(E)-(phenylhydrazono)methyl]-1H-pyrazol [German] [ACD/IUPAC Name]
5-Chloro-1,3-dimethyl-4-[(E)-(phenylhydrazono)methyl]-1H-pyrazole [ACD/IUPAC Name]
5-Chloro-1,3-diméthyl-4-[(E)-(phénylhydrazono)méthyl]-1H-pyrazole [French] [ACD/IUPAC Name]
27006-87-7 [RN]
5-chloro-1,3-dimethyl-1h-pyrazole-4-carbaldehyde 4-phenylhydrazone
5-chloro-1,3-dimethyl-1H-pyrazole-4-carboxaldehyde 4-phenylhydrazone
MFCD00661968 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.2±27.9 °C
Index of Refraction: 1.613
Molar Refractivity: 70.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.54
ACD/KOC (pH 5.5): 1377.68
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 170.45
ACD/KOC (pH 7.4): 1376.93
Polar Surface Area: 42 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 201.3±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-006  (Modified Grain method)
    Subcooled liquid VP: 8.17E-005 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):  65.27
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.485E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -6.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6295
   Biowin2 (Non-Linear Model)     :   0.4595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0516
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2434
 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):  0.0109 Pa (8.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.00125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00985 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.0909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8699 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1705
      Log Koc:  3.232 

 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 = 1.614 (BCF = 41.11)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+005  hours   (7836 days)
    Half-Life from Model Lake : 2.052E+006  hours   (8.549E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0299          3.18         1000       
   Water     14.2            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.331           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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