ChemSpider 2D Image | (2E)-1-[5-{[4-(Diethylamino)benzyl]amino}-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl-2-propen-1-one | C27H28N6O

(2E)-1-[5-{[4-(Diethylamino)benzyl]amino}-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl-2-propen-1-one

  • Molecular FormulaC27H28N6O
  • Average mass452.551 Da
  • Monoisotopic mass452.232452 Da
  • ChemSpider ID17523410

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-[5-{[4-(Diethylamino)benzyl]amino}-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-[5-{[4-(Diethylamino)benzyl]amino}-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-[5-{[4-(Diéthylamino)benzyl]amino}-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phényl-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 1-[5-[[[4-(diethylamino)phenyl]methyl]amino]-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-1-[5-({[4-(diethylamino)phenyl]methyl}amino)-3-(pyridin-3-yl)-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
(2E)-1-[5-({[4-(diethylamino)phenyl]methyl}amino)-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
(2E)-1-[5-{[4-(diethylamino)benzyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
(E)-1-[5-[[4-(diethylamino)phenyl]methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
1-[5-(4-Diethylamino-benzylamino)-3-pyridin-3-yl-[1,2,4]triazol-1-yl]-3-phenyl-propenone
879596-56-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 685.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.2±34.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 137.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.88
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 461.60
    ACD/KOC (pH 5.5): 1514.67
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3689.03
    ACD/KOC (pH 7.4): 12104.92
    Polar Surface Area: 76 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 388.7±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-014  (Modified Grain method)
    Subcooled liquid VP: 3.56E-011 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):  0.02688
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.623 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -15.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0666
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6172  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7846  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7471
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1595
 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):  4.75E-009 Pa (3.56E-011 mm Hg)
  Log Koa (Koawin est  ): 21.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  632 
       Octanol/air (Koa) model:  7.28E+008 
   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 = 227.2591 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 229.9191 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.378E+007
      Log Koc:  7.139 

 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 = 3.563 (BCF = 3653)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.355E+014  hours   (1.815E+013 days)
    Half-Life from Model Lake : 4.751E+015  hours   (1.98E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       1.58e-007       1.08         1000       
   Water     1.9             4.32e+003    1000       
   Soil      69.9            8.64e+003    1000       
   Sediment  28.2            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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