ChemSpider 2D Image | 4,6-Bis(dimethylamino)-N'-[(E)-(4-hydroxyphenyl)methylene]-1,3,5-triazine-2-carbohydrazide | C15H19N7O2

4,6-Bis(dimethylamino)-N'-[(E)-(4-hydroxyphenyl)methylene]-1,3,5-triazine-2-carbohydrazide

  • Molecular FormulaC15H19N7O2
  • Average mass329.357 Da
  • Monoisotopic mass329.160034 Da
  • ChemSpider ID12933381

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,5-Triazine-2-carboxylic acid, 4,6-bis(dimethylamino)-, 2-[(1E)-(4-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
4,6-Bis(dimethylamino)-N'-[(E)-(4-hydroxyphenyl)methylen]-1,3,5-triazin-2-carbohydrazid [German] [ACD/IUPAC Name]
4,6-Bis(dimethylamino)-N'-[(E)-(4-hydroxyphenyl)methylene]-1,3,5-triazine-2-carbohydrazide [ACD/IUPAC Name]
4,6-Bis(diméthylamino)-N'-[(E)-(4-hydroxyphényl)méthylène]-1,3,5-triazine-2-carbohydrazide [French] [ACD/IUPAC Name]
4,6-bis(dimethylamino)-N'-[(E)-(4-hydroxyphenyl)methylidene]-1,3,5-triazine-2-carbohydrazide
4,6-BIS(DIMETHYLAMINO)-N-[(E)-(4-HYDROXYPHENYL)METHYLIDENEAMINO]-1,3,5-TRIAZINE-2-CARBOXAMIDE
4,6-Bis-dimethylamino-[1,3,5]triazine-2-carboxylic acid (4-hydroxy-benzylidene)-hydrazide
N-[(1E)-2-(4-hydroxyphenyl)-1-azavinyl][4,6-bis(dimethylamino)(1,3,5-triazin-2-yl)]carboxamide

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: 1.635
Molar Refractivity: 90.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.22
ACD/KOC (pH 5.5): 128.10
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 111.07
Polar Surface Area: 107 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 49.6±7.0 dyne/cm
Molar Volume: 253.3±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-012  (Modified Grain method)
    Subcooled liquid VP: 6.42E-010 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):  434.3
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.580E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -15.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3056
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7722  (months      )
   Biowin4 (Primary Survey Model) :   2.7787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2316
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9781
 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):  8.56E-008 Pa (6.42E-010 mm Hg)
  Log Koa (Koawin est  ): 17.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35 
       Octanol/air (Koa) model:  9.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1114 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2751
      Log Koc:  3.439 

 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 = 0.655 (BCF = 4.522)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+014  hours   (4.427E+012 days)
    Half-Life from Model Lake : 1.159E+015  hours   (4.83E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       1.35e-007       4.83         1000       
   Water     19.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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