ChemSpider 2D Image | (2E)-3-(2-Bromo-4,5-dimethoxyphenyl)-2-cyano-N-(tetrahydro-2-furanylmethyl)acrylamide | C17H19BrN2O4

(2E)-3-(2-Bromo-4,5-dimethoxyphenyl)-2-cyano-N-(tetrahydro-2-furanylmethyl)acrylamide

  • Molecular FormulaC17H19BrN2O4
  • Average mass395.248 Da
  • Monoisotopic mass394.052826 Da
  • ChemSpider ID4661694

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Brom-4,5-dimethoxyphenyl)-2-cyan-N-(tetrahydro-2-furanylmethyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(2-Bromo-4,5-dimethoxyphenyl)-2-cyano-N-(tetrahydro-2-furanylmethyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(2-Bromo-4,5-diméthoxyphényl)-2-cyano-N-(tétrahydro-2-furanylméthyl)acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(2-Bromo-4,5-dimethoxyphenyl)-2-cyano-N-(tetrahydrofuran-2-ylmethyl)acrylamide
2-Propenamide, 3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-[(tetrahydro-2-furanyl)methyl]-, (2E)- [ACD/Index Name]
(2E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
3-(2-Bromo-4,5-dimethoxy-phenyl)-2-cyano-N-(tetrahydro-furan-2-ylmethyl)-acrylamide
340301-69-1 [RN]

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

BAS 01255658 [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: 592.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.8±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 93.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.65
    ACD/KOC (pH 5.5): 510.86
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.65
    ACD/KOC (pH 7.4): 510.83
    Polar Surface Area: 81 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 282.5±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.48E-009 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):  9.668
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2446.8 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 :   2.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -15.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8826
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9282  (months      )
   Biowin4 (Primary Survey Model) :   3.4087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4377
   Biowin6 (MITI Non-Linear Model):   0.0826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3511
 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):  5.97E-007 Pa (4.48E-009 mm Hg)
  Log Koa (Koawin est  ): 18.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02 
       Octanol/air (Koa) model:  9.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1656 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.721 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.2
      Log Koc:  2.574 

 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 = 1.342 (BCF = 21.99)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.248E+014  hours   (1.77E+013 days)
    Half-Life from Model Lake : 4.634E+015  hours   (1.931E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       4.49e-009       5.33         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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