ChemSpider 2D Image | N,N-Dimethyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazono)methyl]aniline | C18H17N7

N,N-Dimethyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazono)methyl]aniline

  • Molecular FormulaC18H17N7
  • Average mass331.375 Da
  • Monoisotopic mass331.154541 Da
  • ChemSpider ID7859697

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzaldehyde, 4-(dimethylamino)-, 2-(5H-1,2,4-triazino[5,6-b]indol-3-yl)hydrazone [ACD/Index Name]
N,N-Dimethyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazono)methyl]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazono)methyl]aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-[(E)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazono)méthyl]aniline [French] [ACD/IUPAC Name]
{4-[(1E)-2-(1,2,4-triazino[5,6-b]indol-3-ylamino)-2-azavinyl]phenyl}dimethylamine
113306-11-9 [RN]
4-(dimethylamino)benzaldehyde 5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazone
N,N-dimethyl-4-[(1E)-(2-{5H-[1,2,4]triazino[5,6-b]indol-3-yl}hydrazin-1-ylidene)methyl]aniline
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
OSVNJTXUCUYUHQ-YBFXNURJSA-N

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

AG-205/33175006 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 601.0±61.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.3±33.2 °C
    Index of Refraction: 1.722
    Molar Refractivity: 97.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 151.57
    ACD/KOC (pH 5.5): 1159.54
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 180.01
    ACD/KOC (pH 7.4): 1377.07
    Polar Surface Area: 82 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 245.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-011  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  26.91
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  323.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.428E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -10.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1508
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0771  (months      )
   Biowin4 (Primary Survey Model) :   2.9733  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4594
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4061
 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):  6.45E-007 Pa (4.84E-009 mm Hg)
  Log Koa (Koawin est  ): 12.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65 
       Octanol/air (Koa) model:  0.689 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4696 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 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    :  2.161E+005
      Log Koc:  5.335 

 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 = 0.530 (BCF = 3.387)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.071E+009  hours   (1.28E+008 days)
    Half-Life from Model Lake : 3.351E+010  hours   (1.396E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000823        1.26         1000       
   Water     32.5            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement