ChemSpider 2D Image | MFCD01576213 | C14H9BrN2O2

MFCD01576213

  • Molecular FormulaC14H9BrN2O2
  • Average mass317.138 Da
  • Monoisotopic mass315.984741 Da
  • ChemSpider ID619537

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[5-(4-bromophenyl)-2-furyl]-2-cyano-2-propenamide
(2E)-3-[5-(4-Bromophenyl)-2-furyl]-2-cyanoacrylamide [ACD/IUPAC Name]
(2E)-3-[5-(4-Bromophényl)-2-furyl]-2-cyanoacrylamide [French] [ACD/IUPAC Name]
(2E)-3-[5-(4-Bromphenyl)-2-furyl]-2-cyanacrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-[5-(4-bromophenyl)-2-furanyl]-2-cyano-, (2E)- [ACD/Index Name]
MFCD01576213
(2E)-3-[5-(4-bromophenyl)(2-furyl)]-2-cyanoprop-2-enamide
(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
(E)-3-(5-(4-bromophenyl)furan-2-yl)-2-cyanoacrylamide
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01056414 [DBID]
BIM-0030844.P001 [DBID]
ZINC00101300 [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: 540.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 280.9±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 77.05
    ACD/KOC (pH 5.5): 780.13
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 77.05
    ACD/KOC (pH 7.4): 780.13
    Polar Surface Area: 80 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 205.2±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-010  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  10.73
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1500.5 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 :   1.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -12.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0034
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2257  (months      )
   Biowin4 (Primary Survey Model) :   3.3769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1892
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3779
 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):  7.13E-006 Pa (5.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5738 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.269 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8448
      Log Koc:  3.927 

 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 = 1.728 (BCF = 53.45)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.793E+010  hours   (2.414E+009 days)
    Half-Life from Model Lake : 6.319E+011  hours   (2.633E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       2.12e-006       4.46         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.362           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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