ChemSpider 2D Image | 2,4-Dichloro-N'-{(E)-[4-(dimethylamino)phenyl]methylene}benzohydrazide | C16H15Cl2N3O

2,4-Dichloro-N'-{(E)-[4-(dimethylamino)phenyl]methylene}benzohydrazide

  • Molecular FormulaC16H15Cl2N3O
  • Average mass336.216 Da
  • Monoisotopic mass335.059204 Da
  • ChemSpider ID7854269

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Dichlor-N'-{(E)-[4-(dimethylamino)phenyl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
2,4-Dichloro-N'-{(E)-[4-(dimethylamino)phenyl]methylene}benzohydrazide [ACD/IUPAC Name]
2,4-Dichloro-N'-{(E)-[4-(diméthylamino)phényl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dichloro-, 2-[(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
2,4-Dichloro-benzoic acid (4-dimethylamino-benzylidene)-hydrazide
2,4-dichloro-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}benzohydrazide
N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}(2,4-dichlorophenyl)carboxamide

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

A0418/0019305 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 90.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 563.07
ACD/KOC (pH 5.5): 3218.42
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 575.78
ACD/KOC (pH 7.4): 3291.10
Polar Surface Area: 45 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 267.5±7.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-009  (Modified Grain method)
    Subcooled liquid VP: 9.41E-008 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):  7.502
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.371E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -9.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0174
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7882  (months      )
   Biowin4 (Primary Survey Model) :   2.7440  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3120
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8374
 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):  1.25E-005 Pa (9.41E-008 mm Hg)
  Log Koa (Koawin est  ): 13.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  4.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.9696 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9219
      Log Koc:  3.965 

 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 = 2.005 (BCF = 101.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.574E+008  hours   (1.073E+007 days)
    Half-Life from Model Lake : 2.809E+009  hours   (1.17E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000271        1.22         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.814           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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