ChemSpider 2D Image | N'-[(E)-(2,3-Dichlorophenyl)methylene]-4-isopropylbenzohydrazide | C17H16Cl2N2O

N'-[(E)-(2,3-Dichlorophenyl)methylene]-4-isopropylbenzohydrazide

  • Molecular FormulaC17H16Cl2N2O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5267185

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-(1-methylethyl)-, 2-[(1E)-(2,3-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2,3-Dichlorophenyl)methylene]-4-isopropylbenzohydrazide [ACD/IUPAC Name]
N'-[(E)-(2,3-Dichlorophényl)méthylène]-4-isopropylbenzohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2,3-Dichlorphenyl)methylen]-4-isopropylbenzohydrazid [German] [ACD/IUPAC Name]
4-Isopropyl-benzoic acid (2,3-dichloro-benzylidene)-hydrazide
544438-57-5 [RN]
DTMVLUNPNVWVIO-KEBDBYFISA-N
MFCD02054752
N-[(2,3-DICHLOROPHENYL)METHYLIDENEAMINO]-4-PROPAN-2-YLBENZAMIDE
N'-[(E)-(2,3-dichlorophenyl)methylidene]-4-(propan-2-yl)benzohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40605234 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  0.145
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.084E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -7.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2778
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9703  (months      )
   Biowin4 (Primary Survey Model) :   2.9649  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2340
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8439
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  3.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8816 E-12 cm3/molecule-sec
      Half-Life =     0.719 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.978E+004
      Log Koc:  4.999 

 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 = 3.555 (BCF = 3591)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.098E+006  hours   (8.741E+004 days)
    Half-Life from Model Lake : 2.289E+007  hours   (9.536E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.0135          17.2         1000       
   Water     4.01            1.44e+003    1000       
   Soil      59.6            2.88e+003    1000       
   Sediment  36.4            1.3e+004     0          
     Persistence Time: 4.23e+003 hr

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