ChemSpider 2D Image | N-Benzyl-6-{(2E)-2-[(2Z)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-N'-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine | C26H24N8O2

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

  • Molecular FormulaC26H24N8O2
  • Average mass480.521 Da
  • Monoisotopic mass480.202209 Da
  • ChemSpider ID10010270

  • 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-[(4-nitrophenyl)amino]-6-[(phenylmethyl)amino]-1,3,5-triazin-2-yl]hydrazone, (1E,2Z)- [ACD/Index Name]
N-Benzyl-6-{(2E)-2-[(2Z)-2-methyl-3-phenyl-2-propen-1-yliden]hydrazino}-N'-(4-nitrophenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-Benzyl-6-{(2E)-2-[(2Z)-2-methyl-3-phenyl-2-propen-1-ylidene]hydrazino}-N'-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-Benzyl-6-{(2E)-2-[(2Z)-2-méthyl-3-phényl-2-propén-1-ylidène]hydrazino}-N'-(4-nitrophényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
2-methyl-3-phenylacrylaldehyde (4-(benzylamino)-6-{4-nitroanilino}-1,3,5-triazin-2-yl)hydrazone

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

AG-205/08224012 [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: 722.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.6±35.7 °C
Index of Refraction: 1.666
Molar Refractivity: 139.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9677.87
ACD/KOC (pH 5.5): 24348.05
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10328.78
ACD/KOC (pH 7.4): 25985.64
Polar Surface Area: 133 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 374.0±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  810.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-024  (Modified Grain method)
    Subcooled liquid VP: 2.27E-020 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):  0.3691
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.622E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -24.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3165
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6633  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9130
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4614
 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):  3.03E-018 Pa (2.27E-020 mm Hg)
  Log Koa (Koawin est  ): 28.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E+011 
       Octanol/air (Koa) model:  1.18E+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 = 136.3329 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   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    :  1.995E+008
      Log Koc:  8.300 

 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 = 2.051 (BCF = 112.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.585E+023  hours   (1.077E+022 days)
    Half-Life from Model Lake :  2.82E+024  hours   (1.175E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       1.04e-006       0.266        1000       
   Water     4.06            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.7             3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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