ChemSpider 2D Image | N'-{(E)-[4-(Dimethylamino)phenyl]methylene}benzohydrazide | C16H17N3O

N'-{(E)-[4-(Dimethylamino)phenyl]methylene}benzohydrazide

  • Molecular FormulaC16H17N3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259031

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2-[(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(Dimethylamino)phenyl]methylen}benzohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Dimethylamino)phenyl]methylene}benzohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Diméthylamino)phényl]méthylène}benzohydrazide [French] [ACD/IUPAC Name]
14850-85-2 [RN]
25642-37-9 [RN]
Benzoic acid (4-dimethylamino-benzylidene)-hydrazide
benzoic acid, [(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide
benzoic acid, [[4-(dimethylamino)phenyl]methylene]hydrazide
MFCD00421764
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0604/0027946 [DBID]
BAS 00485031 [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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
    Subcooled liquid VP: 8.04E-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):  56.24
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -9.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5431
   Biowin2 (Non-Linear Model)     :   0.2295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1789  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0055
 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):  0.000107 Pa (8.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  0.721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.503 
       Mackay model           :  0.691 
       Octanol/air (Koa) model:  0.983 

 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): 0.597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3443
      Log Koc:  3.537 

 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 = 1.578 (BCF = 37.87)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+008  hours   (5.248E+006 days)
    Half-Life from Model Lake : 1.374E+009  hours   (5.725E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.000136        1.22         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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