ChemSpider 2D Image | N'-{(E)-[4-(Dipropylamino)phenyl]methylene}-2-[(3-methylphenyl)amino]acetohydrazide | C22H30N4O

N'-{(E)-[4-(Dipropylamino)phenyl]methylene}-2-[(3-methylphenyl)amino]acetohydrazide

  • Molecular FormulaC22H30N4O
  • Average mass366.500 Da
  • Monoisotopic mass366.241974 Da
  • ChemSpider ID7870152

  • Double-bond stereo - Double-bond stereo

More details:

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

N'-{(E)-[4-(Dipropylamino)phenyl]methylen}-2-[(3-methylphenyl)amino]acetohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Dipropylamino)phenyl]methylene}-2-[(3-methylphenyl)amino]acetohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Dipropylamino)phényl]méthylène}-2-[(3-méthylphényl)amino]acétohydrazide [French] [ACD/IUPAC Name]
N'-{(E)-[4-(Dipropylamino)phenyl]methylene}-2-[(3-methylphenyl)amino]acetohydrazide (non-preferred name)
m-Tolylamino-acetic acid (4-dipropylamino-benzylidene)-hydrazide
N`-[(1E)-[4-(DIPROPYLAMINO)PHENYL]METHYLIDENE]-2-[(3-METHYLPHENYL)AMINO]ACETOHYDRAZIDE
N-{(1E)-2-[4-(dipropylamino)phenyl]-1-azavinyl}-2-[(3-methylphenyl)amino]acetamide
N'-{(E)-[4-(dipropylamino)phenyl]methylidene}-2-[(3-methylphenyl)amino]acetohydrazide (non-preferred name)

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

A0453/0020931 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.556
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1470.63
ACD/KOC (pH 5.5): 6381.28
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1518.30
ACD/KOC (pH 7.4): 6588.13
Polar Surface Area: 57 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 349.2±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-011  (Modified Grain method)
    Subcooled liquid VP: 4.05E-009 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):  0.4226
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -11.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1887
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9246  (months      )
   Biowin4 (Primary Survey Model) :   2.8540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2754
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6479
 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):  5.4E-007 Pa (4.05E-009 mm Hg)
  Log Koa (Koawin est  ): 15.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56 
       Octanol/air (Koa) model:  2.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.0909 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.34E+005
      Log Koc:  5.637 

 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 = 2.966 (BCF = 924.8)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.523E+009  hours   (3.134E+008 days)
    Half-Life from Model Lake : 8.207E+010  hours   (3.419E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       0.000204        1.08         1000       
   Water     7.02            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  12.6            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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