ChemSpider 2D Image | 2-[(E)-{[4-Anilino-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-5-(diethylamino)phenol | C24H30N8O

2-[(E)-{[4-Anilino-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-5-(diethylamino)phenol

  • Molecular FormulaC24H30N8O
  • Average mass446.548 Da
  • Monoisotopic mass446.254272 Da
  • ChemSpider ID11683864

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-{[4-Anilino-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-5-(diethylamino)phenol [ACD/IUPAC Name]
2-[(E)-{[4-Anilino-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}methyl]-5-(diethylamino)phenol [German] [ACD/IUPAC Name]
2-[(E)-{[4-Anilino-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazono}méthyl]-5-(diéthylamino)phénol [French] [ACD/IUPAC Name]
Benzaldehyde, 4-(diethylamino)-2-hydroxy-, 2-[4-(phenylamino)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]
2-((1E)-2-{[6-(phenylamino)-4-pyrrolidinyl(1,3,5-triazin-2-yl)]amino}-2-azavinyl)-5-(diethylamino)phenol
5-(diethylamino)-2-[(E)-{2-[4-(phenylamino)-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene}methyl]phenol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 679.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 365.0±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 129.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 170.61
ACD/KOC (pH 5.5): 1029.85
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 440.65
ACD/KOC (pH 7.4): 2659.90
Polar Surface Area: 102 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 349.9±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-014  (Modified Grain method)
    Subcooled liquid VP: 4.81E-012 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):  0.005422
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8458e-005 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 :   2.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -16.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1441
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4003  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5061  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5281
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6884
 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):  6.41E-010 Pa (4.81E-012 mm Hg)
  Log Koa (Koawin est  ): 22.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E+003 
       Octanol/air (Koa) model:  6.41E+009 
   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 = 235.2712 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.542E+007
      Log Koc:  7.188 

 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 = 3.904 (BCF = 8010)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.379E+014  hours   (2.241E+013 days)
    Half-Life from Model Lake : 5.868E+015  hours   (2.445E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       7.41e-007       1.09         1000       
   Water     0.865           4.32e+003    1000       
   Soil      56.3            8.64e+003    1000       
   Sediment  42.8            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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