ChemSpider 2D Image | N'-[4-(Dimethylamino)benzylidene]nicotinohydrazide | C15H16N4O

N'-[4-(Dimethylamino)benzylidene]nicotinohydrazide

  • Molecular FormulaC15H16N4O
  • Average mass268.314 Da
  • Monoisotopic mass268.132416 Da
  • ChemSpider ID233264

More details:

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

3-Pyridinecarboxylic acid, 2-[[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
N'-[4-(Dimethylamino)benzyliden]nicotinohydrazid [German] [ACD/IUPAC Name]
N'-[4-(Dimethylamino)benzylidene]nicotinohydrazide [ACD/IUPAC Name]
N'-[4-(Diméthylamino)benzylidène]nicotinohydrazide [French] [ACD/IUPAC Name]
94000-52-9 [RN]

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

NCIOpen2_006863 [DBID]
NSC101488 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.590
Molar Refractivity: 80.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 24.77
ACD/KOC (pH 5.5): 345.40
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 24.97
ACD/KOC (pH 7.4): 348.17
Polar Surface Area: 58 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 237.6±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  574.7
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.188E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -12.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2600
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1372  (months      )
   Biowin4 (Primary Survey Model) :   3.1539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1476
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4872
 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):  7.87E-005 Pa (5.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  35.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  1 

 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): 0.666 (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 = 0.663 (BCF = 4.604)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.639E+010  hours   (4.016E+009 days)
    Half-Life from Model Lake : 1.051E+012  hours   (4.381E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       2.33e-007       1.22         1000       
   Water     28.4            1.44e+003    1000       
   Soil      71.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.69e+003 hr

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