ChemSpider 2D Image | N'-[(4-Chlorophenoxy)acetyl]-3,4-dimethoxybenzohydrazide | C17H17ClN2O5

N'-[(4-Chlorophenoxy)acetyl]-3,4-dimethoxybenzohydrazide

  • Molecular FormulaC17H17ClN2O5
  • Average mass364.780 Da
  • Monoisotopic mass364.082611 Da
  • ChemSpider ID898775

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

Benzoic acid, 3,4-dimethoxy-, 2-[2-(4-chlorophenoxy)acetyl]hydrazide [ACD/Index Name]
N'-[(4-Chlorophenoxy)acetyl]-3,4-dimethoxybenzohydrazide [ACD/IUPAC Name]
N'-[(4-Chlorphenoxy)acetyl]-3,4-dimethoxybenzohydrazid [German] [ACD/IUPAC Name]
N'-[2-(4-Chlorophénoxy)acétyl]-3,4-diméthoxybenzohydrazide [French] [ACD/IUPAC Name]
2-(4-chlorophenoxy)-N'-(3,4-dimethoxybenzoyl)acetohydrazide
3,4-Dimethoxy-benzoic acid N'-[2-(4-chloro-phenoxy)-acetyl]-hydrazide
331713-17-8 [RN]
AC1LKQ2G
AGN-PC-0JZT5K
AKOS000613227
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/36525020 [DBID]
BAS 00440684 [DBID]
ZINC00723722 [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: 625.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.5±3.0 kJ/mol
    Flash Point: 331.8±31.5 °C
    Index of Refraction: 1.574
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 16.40
    ACD/KOC (pH 5.5): 257.73
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 16.35
    ACD/KOC (pH 7.4): 257.02
    Polar Surface Area: 86 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 280.6±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 3.11E-010 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):  51.03
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  833.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -12.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7872
   Biowin2 (Non-Linear Model)     :   0.9281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0121  (months      )
   Biowin4 (Primary Survey Model) :   3.3875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0465
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1667
 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):  4.15E-008 Pa (3.11E-010 mm Hg)
  Log Koa (Koawin est  ): 15.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.3 
       Octanol/air (Koa) model:  348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1675 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5269
      Log Koc:  3.722 

 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 = 1.098 (BCF = 12.54)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+011  hours   (1.236E+010 days)
    Half-Life from Model Lake : 3.236E+012  hours   (1.348E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.00011         6.39         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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