ChemSpider 2D Image | N,N-Dimethyl-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazono)methyl]aniline | C18H17N7

N,N-Dimethyl-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazono)methyl]aniline

  • Molecular FormulaC18H17N7
  • Average mass331.375 Da
  • Monoisotopic mass331.154541 Da
  • ChemSpider ID7836727

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzaldehyde, 4-(dimethylamino)-, 2-(1,2,4-triazolo[3,4-a]phthalazin-6-yl)hydrazone [ACD/Index Name]
N,N-Diméthyl-4-[(E)-([1,2,4]triazolo[3,4-a]phtalazin-6-ylhydrazono)méthyl]aniline [French] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazono)methyl]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(E)-([1,2,4]triazolo[3,4-a]phthalazin-6-ylhydrazono)methyl]aniline [ACD/IUPAC Name]
499209-18-6 [RN]
N,N-dimethyl-4-{(E)-[(2Z)-[1,2,4]triazolo[3,4-a]phthalazin-6(5H)-ylidenehydrazinylidene]methyl}aniline
N,N-dimethyl-4-{(E)-[2-([1,2,4]triazolo[3,4-a]phthalazin-6-yl)hydrazinylidene]methyl}aniline
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-[1,2,4]triazolo[3,4-a]phthalazin-6-amine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.708
    Molar Refractivity: 98.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.23
    ACD/KOC (pH 5.5): 733.72
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.50
    ACD/KOC (pH 7.4): 746.81
    Polar Surface Area: 71 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 251.7±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-010  (Modified Grain method)
    Subcooled liquid VP: 3.27E-008 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):  4.788
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1170.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3845
   Biowin2 (Non-Linear Model)     :   0.0195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2121  (months      )
   Biowin4 (Primary Survey Model) :   3.0816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2935
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2237
 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):  4.36E-006 Pa (3.27E-008 mm Hg)
  Log Koa (Koawin est  ): 16.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  4.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.5516 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.896 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+005
      Log Koc:  5.131 

 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 = 1.206 (BCF = 16.06)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.406E+012  hours   (1.002E+011 days)
    Half-Life from Model Lake : 2.625E+013  hours   (1.094E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       9.95e-008       0.696        1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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