ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-6-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-N'-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine | C27H26N8O2

N-(3,4-Dimethylphenyl)-6-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-N'-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC27H26N8O2
  • Average mass494.548 Da
  • Monoisotopic mass494.217865 Da
  • ChemSpider ID7954740

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Propenal, 2-methyl-3-phenyl-, 2-[4-[(3,4-dimethylphenyl)amino]-6-[(4-nitrophenyl)amino]-1,3,5-triazin-2-yl]hydrazone, (1E,2E)- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-6-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-yliden]hydrazino}-N'-(4-nitrophenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-6-{(2E)-2-[(2E)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-N'-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-6-{(2E)-2-[(2E)-2-méthyl-3-phényl-2-propén-1-ylidène]hydrazino}-N'-(4-nitrophényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
232935-34-1 [RN]
2-methyl-3-phenylacrylaldehyde (4-(3,4-dimethylanilino)-6-{4-nitroanilino}-1,3,5-triazin-2-yl)hydrazone
4-N-(3,4-dimethylphenyl)-2-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
N-(3,4-dimethylphenyl)-6-{(2E)-2-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]hydrazinyl}-N'-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
RUAJYGLXLIIOSS-VBSJGTJKSA-N

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

AG-205/08402004 [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: 718.3±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.0±3.0 kJ/mol
    Flash Point: 388.2±35.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 143.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 6.94
    ACD/LogD (pH 5.5): 5.91
    ACD/BCF (pH 5.5): 18017.95
    ACD/KOC (pH 5.5): 37764.45
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19631.31
    ACD/KOC (pH 7.4): 41145.94
    Polar Surface Area: 133 Å2
    Polarizability: 56.8±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 388.3±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  822.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-024  (Modified Grain method)
    Subcooled liquid VP: 9.39E-021 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):  0.02091
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00070445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.707E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -24.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2911
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4606  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7263  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8325
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2250
 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):  1.25E-018 Pa (9.39E-021 mm Hg)
  Log Koa (Koawin est  ): 29.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+012 
       Octanol/air (Koa) model:  6.95E+016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.2480 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.625 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.855E+008
      Log Koc:  8.586 

 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 = 3.094 (BCF = 1242)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.896E+022  hours   (2.873E+021 days)
    Half-Life from Model Lake : 7.523E+023  hours   (3.135E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       7.36e-006       0.23         1000       
   Water     2.28            4.32e+003    1000       
   Soil      74.8            8.64e+003    1000       
   Sediment  22.9            3.89e+004    0          
     Persistence Time: 1.05e+004 hr

    Click to predict properties on the Chemicalize site


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