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Search term: MF = 'C_{18}H_{16}N_{4}O'
ChemSpider 2D Image | (2E)-3-[(4-Methylphenyl)amino]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propen-1-one | C18H16N4O

(2E)-3-[(4-Methylphenyl)amino]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propen-1-one

  • Molecular FormulaC18H16N4O
  • Average mass304.346 Da
  • Monoisotopic mass304.132416 Da
  • ChemSpider ID4794854

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[(4-Methylphenyl)amino]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-3-[(4-Methylphenyl)amino]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propen-1-one [ACD/IUPAC Name]
(2E)-3-[(4-Méthylphényl)amino]-1-[4-(1H-1,2,4-triazol-1-yl)phényl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-[(4-methylphenyl)amino]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-3-[(4-methylphenyl)amino]-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]prop-2-en-1-one
(E)-3-(4-toluidino)-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propen-1-one
685107-73-7 [RN]
MFCD03617470 [MDL number]

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

ZINC04052825 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 510.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.6±32.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 91.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.48
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.00
    ACD/KOC (pH 5.5): 966.87
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.02
    ACD/KOC (pH 7.4): 967.10
    Polar Surface Area: 60 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 258.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-009  (Modified Grain method)
    Subcooled liquid VP: 3.15E-007 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):  126.4
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1043.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4304
   Biowin2 (Non-Linear Model)     :   0.0433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2943  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0972
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3067
 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):  4.2E-005 Pa (3.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  1.72E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4604 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.0564 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.903 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.859 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.758E+004
      Log Koc:  4.441 

 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 = 0.229 (BCF = 1.694)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.463E+012  hours   (6.097E+010 days)
    Half-Life from Model Lake : 1.596E+013  hours   (6.652E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       2.8e-008        3.76         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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