ChemSpider 2D Image | (2E)-2-Cyano-3-phenyl-N-(2-pyridinyl)acrylamide | C15H11N3O

(2E)-2-Cyano-3-phenyl-N-(2-pyridinyl)acrylamide

  • Molecular FormulaC15H11N3O
  • Average mass249.267 Da
  • Monoisotopic mass249.090210 Da
  • ChemSpider ID824662
  • Double-bond stereo - Double-bond stereo


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

(2E)-2-Cyan-3-phenyl-N-(2-pyridinyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-phenyl-N-(2-pyridinyl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-phényl-N-(2-pyridinyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-2-Cyano-3-phenyl-N-(pyridin-2-yl)acrylamide
2-Propenamide, 2-cyano-3-phenyl-N-2-pyridinyl-, (2E)- [ACD/Index Name]
(2E)-2-Cyano-3-phenyl-N-(2-pyridinyl)-2-propenamide
(2E)-2-cyano-3-phenyl-N-(2-pyridyl)prop-2-enamide
(2E)-2-cyano-3-phenyl-N-(pyridin-2-yl)prop-2-enamide
(2E)-2-cyano-3-phenyl-N-pyridin-2-ylacrylamide
(E)-2-cyano-3-phenyl-N-(pyridin-2-yl)acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00548918 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 510.6±50.0 °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±30.1 °C
Index of Refraction: 1.685
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.39
ACD/KOC (pH 5.5): 491.05
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.36
ACD/KOC (pH 7.4): 490.65
Polar Surface Area: 66 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 194.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  56.6
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37858 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -13.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1195
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2155
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1951
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 16.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  8.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7942 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.676 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1793
      Log Koc:  3.254 

 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 = 1.428 (BCF = 26.79)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+012  hours   (9.063E+010 days)
    Half-Life from Model Lake : 2.373E+013  hours   (9.886E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       2.28e-008       16.3         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.19            8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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