ChemSpider 2D Image | 4-Chloro-N'-[(2-methoxyphenoxy)acetyl]benzohydrazide | C16H15ClN2O4

4-Chloro-N'-[(2-methoxyphenoxy)acetyl]benzohydrazide

  • Molecular FormulaC16H15ClN2O4
  • Average mass334.754 Da
  • Monoisotopic mass334.072021 Da
  • ChemSpider ID805069

More details:

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

4-Chlor-N'-[(2-methoxyphenoxy)acetyl]benzohydrazid [German] [ACD/IUPAC Name]
4-Chloro-N'-[(2-methoxyphenoxy)acetyl]benzohydrazide [ACD/IUPAC Name]
4-Chloro-N'-[2-(2-méthoxyphénoxy)acétyl]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-, 2-[2-(2-methoxyphenoxy)acetyl]hydrazide [ACD/Index Name]
458551-64-9 [RN]
4-Chloro-benzoic acid N'-[2-(2-methoxy-phenoxy)-acetyl]-hydrazide
4-chloro-N'-[2-(2-methoxyphenoxy)acetyl]benzohydrazide
4-CHLORO-N`-[2-(2-METHOXYPHENOXY)ACETYL]BENZOHYDRAZIDE
MFCD01009110
N-[(4-chlorophenyl)carbonylamino]-2-(2-methoxyphenoxy)acetamide

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

ZINC00510830 [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: 581.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.6±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 86.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.47
    ACD/KOC (pH 5.5): 235.69
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.43
    ACD/KOC (pH 7.4): 234.95
    Polar Surface Area: 77 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 256.6±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-012  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  90.83
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1626.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.162E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -11.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6696
   Biowin2 (Non-Linear Model)     :   0.6762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1366  (months      )
   Biowin4 (Primary Survey Model) :   3.3537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1446
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0272
 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):  1.69E-007 Pa (1.27E-009 mm Hg)
  Log Koa (Koawin est  ): 13.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.7 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9542 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.570 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    :  1684
      Log Koc:  3.226 

 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 = 1.036 (BCF = 10.87)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+010  hours   (6.996E+008 days)
    Half-Life from Model Lake : 1.832E+011  hours   (7.632E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.000448        7.14         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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