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Search term: MF = 'C_{17}H_{16}Cl_{2}N_{2}O_{3}'
ChemSpider 2D Image | N'-[4-(2,4-Dichlorophenoxy)butanoyl]benzohydrazide | C17H16Cl2N2O3

N'-[4-(2,4-Dichlorophenoxy)butanoyl]benzohydrazide

  • Molecular FormulaC17H16Cl2N2O3
  • Average mass367.227 Da
  • Monoisotopic mass366.053802 Da
  • ChemSpider ID2516553

More details:

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

Benzoic acid, 2-[4-(2,4-dichlorophenoxy)-1-oxobutyl]hydrazide [ACD/Index Name]
N'-[4-(2,4-Dichlorophenoxy)butanoyl]benzohydrazide [ACD/IUPAC Name]
N'-[4-(2,4-Dichlorophénoxy)butanoyl]benzohydrazide [French] [ACD/IUPAC Name]
N'-[4-(2,4-Dichlorphenoxy)butanoyl]benzohydrazid [German] [ACD/IUPAC Name]
Benzoic acid N'-[4-(2,4-dichloro-phenoxy)-butyryl]-hydrazide
MFCD03209561

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

ZINC06251993 [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: 603.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 318.9±31.5 °C
    Index of Refraction: 1.588
    Molar Refractivity: 93.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 352.36
    ACD/KOC (pH 5.5): 2315.97
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 352.17
    ACD/KOC (pH 7.4): 2314.75
    Polar Surface Area: 67 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 277.5±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  2.611
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.220E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -11.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4679
   Biowin2 (Non-Linear Model)     :   0.1007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9383  (months      )
   Biowin4 (Primary Survey Model) :   3.0692  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3318
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2577
 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):  5.72E-008 Pa (4.29E-010 mm Hg)
  Log Koa (Koawin est  ): 14.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.4 
       Octanol/air (Koa) model:  204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2291 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.643 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    :  1.303E+004
      Log Koc:  4.115 

 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 = 2.249 (BCF = 177.4)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.638E+009  hours   (2.349E+008 days)
    Half-Life from Model Lake : 6.151E+010  hours   (2.563E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00312         7.29         1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.73            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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