ChemSpider 2D Image | (2E)-3-[5-(4-Bromophenyl)-2-furyl]-2-(1-piperidinylcarbonyl)acrylonitrile | C19H17BrN2O2

(2E)-3-[5-(4-Bromophenyl)-2-furyl]-2-(1-piperidinylcarbonyl)acrylonitrile

  • Molecular FormulaC19H17BrN2O2
  • Average mass385.254 Da
  • Monoisotopic mass384.047333 Da
  • ChemSpider ID900818

  • 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-(1-piperidinylcarbonyl)acrylonitrile [ACD/IUPAC Name]
(2E)-3-[5-(4-Bromophényl)-2-furyl]-2-(1-pipéridinylcarbonyl)acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-[5-(4-Bromophenyl)-2-furyl]-2-(piperidin-1-ylcarbonyl)acrylonitrile
(2E)-3-[5-(4-Bromphenyl)-2-furyl]-2-(1-piperidinylcarbonyl)acrylonitril [German] [ACD/IUPAC Name]
1-Piperidinepropanenitrile, α-[[5-(4-bromophenyl)-2-furanyl]methylene]-β-oxo-, (αE)- [ACD/Index Name]
(2E)-3-[5-(4-bromophenyl)(2-furyl)]-2-(piperidylcarbonyl)prop-2-enenitrile
(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(piperidin-1-ylcarbonyl)prop-2-enenitrile
(2E)-3-[5-(4-bromophenyl)furan-2-yl]-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
(Z)-3-(5-(4-bromophenyl)furan-2-yl)-2-(piperidine-1-carbonyl)acrylonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11629092 [DBID]
BAS 04246334 [DBID]
BIM-0031826.P001 [DBID]
ZINC00728274 [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: 571.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.3±30.1 °C
    Index of Refraction: 1.622
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1054.17
    ACD/KOC (pH 5.5): 5074.57
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1054.17
    ACD/KOC (pH 7.4): 5074.57
    Polar Surface Area: 57 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 271.6±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.07564
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.298 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 :   8.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.248E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -11.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9709
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0752  (months      )
   Biowin4 (Primary Survey Model) :   3.2786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0852
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9780
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 16.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2333 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+005
      Log Koc:  5.046 

 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 = 3.297 (BCF = 1983)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.285E+010  hours   (5.356E+008 days)
    Half-Life from Model Lake : 1.402E+011  hours   (5.843E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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-005       3.05         1000       
   Water     5.38            1.44e+003    1000       
   Soil      70              2.88e+003    1000       
   Sediment  24.7            1.3e+004     0          
     Persistence Time: 3.76e+003 hr

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