ChemSpider 2D Image | 4-Methyl-N-phenylbenzenecarbohydrazonoyl chloride | C14H13ClN2

4-Methyl-N-phenylbenzenecarbohydrazonoyl chloride

  • Molecular FormulaC14H13ClN2
  • Average mass244.719 Da
  • Monoisotopic mass244.076721 Da
  • ChemSpider ID5612721

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Methyl-N-phenylbenzenecarbohydrazonoyl chloride [ACD/IUPAC Name]
4-Methyl-N-phenylbenzolcarbohydrazonoylchlorid [German] [ACD/IUPAC Name]
Benzenecarbohydrazonoyl chloride, 4-methyl-N-phenyl- [ACD/Index Name]
Chlorure de 4-méthyl-N-phénylbenzènecarbohydrazonoyle [French] [ACD/IUPAC Name]
25939-01-9 [RN]
4-Methyl-N'-phenylbenzohydrazonoyl chloride
4-Toluoyl chloride phenylhydrazone
p-Toluoyl chloride phenylhydrazone

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

AI3-29019 [DBID]
ZINC04553960 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.6±25.9 °C
Index of Refraction: 1.577
Molar Refractivity: 72.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1879.19
ACD/KOC (pH 5.5): 7675.47
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1879.19
ACD/KOC (pH 7.4): 7675.47
Polar Surface Area: 24 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 218.8±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  2.606
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.917E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -5.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7024
   Biowin2 (Non-Linear Model)     :   0.5142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1006
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1910
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 9.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9006 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.719E+004
      Log Koc:  4.235 

 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 = 2.895 (BCF = 785.2)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5726  hours   (238.6 days)
    Half-Life from Model Lake :  6.26E+004  hours   (2608 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.159           5.25         1000       
   Water     13.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  14.9            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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