ChemSpider 2D Image | 3-(1H-Benzotriazol-1-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}propanehydrazide | C18H20N6O

3-(1H-Benzotriazol-1-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}propanehydrazide

  • Molecular FormulaC18H20N6O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5261172

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-1,2,3-Benzotriazole-1-propanoic acid, 2-[(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
3-(1H-Benzotriazol-1-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylen}propanhydrazid [German] [ACD/IUPAC Name]
3-(1H-Benzotriazol-1-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylene}propanehydrazide [ACD/IUPAC Name]
3-(1H-Benzotriazol-1-yl)-N'-{(E)-[4-(diméthylamino)phényl]méthylène}propanehydrazide [French] [ACD/IUPAC Name]
3-(1H-benzotriazol-1-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}propanehydrazide
3-(benzotriazol-1-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanamide
326001-93-8 [RN]
3-Benzotriazol-1-yl-propionic acid (4-dimethylamino-benzylidene)-hydrazide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

    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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-011  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  195.2
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2702.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.467E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3821
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2010  (months      )
   Biowin4 (Primary Survey Model) :   3.0744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2178
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0763
 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):  4.17E-007 Pa (3.13E-009 mm Hg)
  Log Koa (Koawin est  ): 14.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19 
       Octanol/air (Koa) model:  196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4738 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.726E+005
      Log Koc:  5.237 

 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 = 0.728 (BCF = 5.342)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.949E+011  hours   (2.062E+010 days)
    Half-Life from Model Lake : 5.398E+012  hours   (2.249E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       7.26e-006       1.19         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement