ChemSpider 2D Image | 2-Chloro-N'-[(3,5-dimethylphenoxy)acetyl]benzohydrazide | C17H17ClN2O3

2-Chloro-N'-[(3,5-dimethylphenoxy)acetyl]benzohydrazide

  • Molecular FormulaC17H17ClN2O3
  • Average mass332.781 Da
  • Monoisotopic mass332.092773 Da
  • ChemSpider ID591888

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

2-Chlor-N'-[(3,5-dimethylphenoxy)acetyl]benzohydrazid [German] [ACD/IUPAC Name]
2-Chloro-N'-[(3,5-dimethylphenoxy)acetyl]benzohydrazide [ACD/IUPAC Name]
2-Chloro-N'-[2-(3,5-diméthylphénoxy)acétyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-, 2-[2-(3,5-dimethylphenoxy)acetyl]hydrazide [ACD/Index Name]
2-(3,5-dimethylphenoxy)-N-[(2-chlorophenyl)carbonylamino]acetamide
2-chloro-N'-[2-(3,5-dimethylphenoxy)acetyl]benzohydrazide
302559-21-3 [RN]
AC1LE35L
AG-B-90505
AGN-PC-0JUU7T
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11453425 [DBID]
ZINC00043920 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 592.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.2±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.35
    ACD/KOC (pH 5.5): 775.05
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.01
    ACD/KOC (pH 7.4): 771.55
    Polar Surface Area: 67 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 265.1±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-009 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):  19.54
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  305.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.4183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0493  (months      )
   Biowin4 (Primary Survey Model) :   3.1423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2596
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7737
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 13.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  5.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.3502 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6204
      Log Koc:  3.793 

 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 = 1.648 (BCF = 44.51)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.153E+008  hours   (3.397E+007 days)
    Half-Life from Model Lake : 8.894E+009  hours   (3.706E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00611         1.57         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.315           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

    Click to predict properties on the Chemicalize site


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