ChemSpider 2D Image | (2E)-1-(4-Aminophenyl)-3-(3-pyridinyl)-2-propen-1-one | C14H12N2O

(2E)-1-(4-Aminophenyl)-3-(3-pyridinyl)-2-propen-1-one

  • Molecular FormulaC14H12N2O
  • Average mass224.258 Da
  • Monoisotopic mass224.094955 Da
  • ChemSpider ID4939715

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Aminophenyl)-3-(3-pyridinyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Aminophenyl)-3-(3-pyridinyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Aminophényl)-3-(3-pyridinyl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-aminophenyl)-3-(pyridin-3-yl)prop-2-en-1-one
(2E)-1-(4-Aminophenyl)-3-pyridin-3-yl-prop-2-en-1-one
2-Propen-1-one, 1-(4-aminophenyl)-3-(3-pyridinyl)-, (2E)- [ACD/Index Name]
64908-88-9 [RN]
(2E)-1-(4-aminophenyl)-3-(3-pyridyl)prop-2-en-1-one
(2E)-1-(4-aminophenyl)-3-pyridin-3-ylprop-2-en-1-one
(E)-1-(4-aminophenyl)-3-pyridin-3-ylprop-2-en-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0393643 [DBID]
MFCD00223958 [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: 443.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.9±28.7 °C
    Index of Refraction: 1.673
    Molar Refractivity: 69.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.01
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 10.30
    ACD/KOC (pH 5.5): 183.31
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.59
    ACD/KOC (pH 7.4): 188.48
    Polar Surface Area: 56 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 185.3±3.0 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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-006  (Modified Grain method)
    Subcooled liquid VP: 2.57E-005 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):  1544
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -11.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2593
   Biowin2 (Non-Linear Model)     :   0.0152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0496
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1030
 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):  0.00343 Pa (2.57E-005 mm Hg)
  Log Koa (Koawin est  ): 12.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000875 
       Octanol/air (Koa) model:  1.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0307 
       Mackay model           :  0.0655 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2174 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 120.8774 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.086 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.062 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): 0.0481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  971.8
      Log Koc:  2.988 

 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 = -0.345 (BCF = 0.4519)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.194E+009  hours   (3.414E+008 days)
    Half-Life from Model Lake : 8.939E+010  hours   (3.725E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       1.25e-006       2.01         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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