ChemSpider 2D Image | 3-Chlorobenzhydrazide | C7H7ClN2O

3-Chlorobenzhydrazide

  • Molecular FormulaC7H7ClN2O
  • Average mass170.596 Da
  • Monoisotopic mass170.024689 Da
  • ChemSpider ID66893

More details:

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

1673-47-8 [RN]
3-Chlorbenzohydrazid [German] [ACD/IUPAC Name]
3-chlorobenzene-1-carbohydrazide
3-Chlorobenzhydrazide
3-Chlorobenzohydrazide [ACD/IUPAC Name]
3-Chlorobenzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, hydrazide [ACD/Index Name]
MFCD00014757 [MDL number]
"BENZOYLHYDRAZINE, M-CHLORO"
(2R)-2-(benzyloxycarbonylamino)butanedioic acid;Z-D-Asp-OH
More...

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

AIDS009029 [DBID]
AIDS-009029 [DBID]
AN-068/40169986 [DBID]
ZINC00080753 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      156-160 °C Alfa Aesar
      158 °C Jean-Claude Bradley Open Melting Point Dataset 3838
      156-160 °C Alfa Aesar L01071
      155-156 °C Oakwood [018359]
      155-156 °C Parchem – fine & specialty chemicals 44849
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar L01071
      36/37/38 Alfa Aesar L01071
      H315-H319-H335 Alfa Aesar L01071
      IRRITANT Alfa Aesar L01071
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L01071
      Warning Alfa Aesar L01071
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L01071
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.593
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.11
ACD/KOC (pH 5.5): 78.39
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 78.57
Polar Surface Area: 55 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 128.9±3.0 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) =  1.02
    Log Kow (Exper. database match) =  1.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000186 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):  6002
       log Kow used: 1.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5285e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.555E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (exp database)
  Log Kaw used:  -9.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4839
   Biowin2 (Non-Linear Model)     :   0.1932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1293
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  0.0248 Pa (0.000186 mm Hg)
  Log Koa (Koawin est  ): 10.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000121 
       Octanol/air (Koa) model:  0.0133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00435 
       Mackay model           :  0.00958 
       Octanol/air (Koa) model:  0.515 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0781 E-12 cm3/molecule-sec
      Half-Life =     1.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 0.209 (BCF = 1.617)
       log Kow used: 1.18 (expkow database)

 Volatilization from Water:
    Henry LC:  6.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+008  hours   (4.652E+006 days)
    Half-Life from Model Lake : 1.218E+009  hours   (5.074E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       8.6e-005        42.2         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

Click to predict properties on the Chemicalize site


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