ChemSpider 2D Image | (2E)-N-(3-Bromophenyl)-2-cyano-3-(1-methyl-1H-indol-3-yl)acrylamide | C19H14BrN3O

(2E)-N-(3-Bromophenyl)-2-cyano-3-(1-methyl-1H-indol-3-yl)acrylamide

  • Molecular FormulaC19H14BrN3O
  • Average mass380.238 Da
  • Monoisotopic mass379.032013 Da
  • ChemSpider ID1143746

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(3-Bromophenyl)-2-cyano-3-(1-methyl-1H-indol-3-yl)acrylamide [ACD/IUPAC Name]
(2E)-N-(3-Bromophényl)-2-cyano-3-(1-méthyl-1H-indol-3-yl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-(3-Bromphenyl)-2-cyan-3-(1-methyl-1H-indol-3-yl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, N-(3-bromophenyl)-2-cyano-3-(1-methyl-1H-indol-3-yl)-, (2E)- [ACD/Index Name]
(2E)-N-(3-bromophenyl)-2-cyano-3-(1-methyl-1H-indol-3-yl)prop-2-enamide
(2E)-N-(3-BROMOPHENYL)-2-CYANO-3-(1-METHYLINDOL-3-YL)PROP-2-ENAMIDE
(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
340304-02-1 [RN]
N-(3-Bromo-phenyl)-2-cyano-3-(1-methyl-1H-indol-3-yl)-acrylamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 612.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.2±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 99.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2014.59
    ACD/KOC (pH 5.5): 8067.40
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2013.64
    ACD/KOC (pH 7.4): 8063.60
    Polar Surface Area: 58 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 49.3±7.0 dyne/cm
    Molar Volume: 274.1±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-012  (Modified Grain method)
    Subcooled liquid VP: 6.28E-010 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):  0.1467
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1654 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 :   4.54E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.447E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -13.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9733
   Biowin2 (Non-Linear Model)     :   0.9633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0863  (months      )
   Biowin4 (Primary Survey Model) :   3.2859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0265
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7438
 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):  8.37E-008 Pa (6.28E-010 mm Hg)
  Log Koa (Koawin est  ): 18.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.8 
       Octanol/air (Koa) model:  1.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.6399 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.951E+004
      Log Koc:  4.470 

 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 = 3.066 (BCF = 1163)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.515E+012  hours   (1.048E+011 days)
    Half-Life from Model Lake : 2.743E+013  hours   (1.143E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       4.2e-006        1.45         1000       
   Water     6.56            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

    Click to predict properties on the Chemicalize site


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