ChemSpider 2D Image | (2E)-N-(2-Bromophenyl)-2-cyano-3-phenylacrylamide | C16H11BrN2O

(2E)-N-(2-Bromophenyl)-2-cyano-3-phenylacrylamide

  • Molecular FormulaC16H11BrN2O
  • Average mass327.175 Da
  • Monoisotopic mass326.005463 Da
  • ChemSpider ID637352

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(2-Bromophenyl)-2-cyano-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-(2-Bromophényl)-2-cyano-3-phénylacrylamide [French] [ACD/IUPAC Name]
(2E)-N-(2-Bromphenyl)-2-cyan-3-phenylacrylamid [German] [ACD/IUPAC Name]
2-Propenamide, N-(2-bromophenyl)-2-cyano-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-(2-bromophenyl)-2-cyano-3-phenylprop-2-enamide
(E)-N-(2-bromophenyl)-2-cyano-3-phenylprop-2-enamide
358652-99-0 [RN]

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

ZINC00141743 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 517.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.7±30.1 °C
    Index of Refraction: 1.694
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 462.66
    ACD/KOC (pH 5.5): 2814.46
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 462.07
    ACD/KOC (pH 7.4): 2810.89
    Polar Surface Area: 53 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 217.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-010  (Modified Grain method)
    Subcooled liquid VP: 4.64E-008 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):  3.082
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.201 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 :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.361E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1267
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2256  (months      )
   Biowin4 (Primary Survey Model) :   3.3673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1840
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4460
 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):  6.19E-006 Pa (4.64E-008 mm Hg)
  Log Koa (Koawin est  ): 14.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9260 E-12 cm3/molecule-sec
      Half-Life =     0.565 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.782 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): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2965
      Log Koc:  3.472 

 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 = 2.163 (BCF = 145.5)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.21E+009  hours   (3.421E+008 days)
    Half-Life from Model Lake : 8.956E+010  hours   (3.732E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.67e-005       12.9         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement