ChemSpider 2D Image | (2E)-3-[1-(4-Bromophenyl)-1H-pyrrol-2-yl]-2-cyano-N-(2-furylmethyl)acrylamide | C19H14BrN3O2

(2E)-3-[1-(4-Bromophenyl)-1H-pyrrol-2-yl]-2-cyano-N-(2-furylmethyl)acrylamide

  • Molecular FormulaC19H14BrN3O2
  • Average mass396.237 Da
  • Monoisotopic mass395.026947 Da
  • ChemSpider ID1056150

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[1-(4-Bromophenyl)-1H-pyrrol-2-yl]-2-cyano-N-(2-furylmethyl)acrylamide [ACD/IUPAC Name]
(2E)-3-[1-(4-Bromophényl)-1H-pyrrol-2-yl]-2-cyano-N-(2-furylméthyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-[1-(4-Bromphenyl)-1H-pyrrol-2-yl]-2-cyan-N-(2-furylmethyl)acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-[1-(4-bromophenyl)-1H-pyrrol-2-yl]-2-cyano-N-(2-furanylmethyl)-, (2E)- [ACD/Index Name]
(2E)-3-[1-(4-bromophenyl)-1H-pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
(2E)-3-[1-(4-BROMOPHENYL)-1H-PYRROL-2-YL]-2-CYANO-N-[(FURAN-2-YL)METHYL]PROP-2-ENAMIDE
(2E)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(2-furylmethyl)prop-2-enamide
(2E)-3-[1-(4-BROMOPHENYL)PYRROL-2-YL]-2-CYANO-N-(FURAN-2-YLMETHYL)PROP-2-ENAMIDE
(E)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
3-[1-(4-Bromo-phenyl)-1H-pyrrol-2-yl]-2-cyano-N-furan-2-ylmethyl-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01068913 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 616.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 326.8±31.5 °C
    Index of Refraction: 1.638
    Molar Refractivity: 101.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 385.89
    ACD/KOC (pH 5.5): 2471.69
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 385.87
    ACD/KOC (pH 7.4): 2471.58
    Polar Surface Area: 71 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 281.5±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-012  (Modified Grain method)
    Subcooled liquid VP: 6.23E-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):  0.4433
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.76 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 :   2.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.223E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -16.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9657
   Biowin2 (Non-Linear Model)     :   0.9543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0509  (months      )
   Biowin4 (Primary Survey Model) :   3.2628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0690
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7670
 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):  8.31E-008 Pa (6.23E-010 mm Hg)
  Log Koa (Koawin est  ): 21.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.1 
       Octanol/air (Koa) model:  3.84E+008 
   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 = 214.1958 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.73E+005
      Log Koc:  5.436 

 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 = 2.544 (BCF = 349.8)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.588E+015  hours   (1.912E+014 days)
    Half-Life from Model Lake : 5.006E+016  hours   (2.086E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       2.69e-009       1.19         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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