ChemSpider 2D Image | (2Z)-2-Cyano-N-(3-ethoxyphenyl)-3-[5-(3-nitrophenyl)-2-furyl]acrylamide | C22H17N3O5

(2Z)-2-Cyano-N-(3-ethoxyphenyl)-3-[5-(3-nitrophenyl)-2-furyl]acrylamide

  • Molecular FormulaC22H17N3O5
  • Average mass403.388 Da
  • Monoisotopic mass403.116821 Da
  • ChemSpider ID1451728

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Cyan-N-(3-ethoxyphenyl)-3-[5-(3-nitrophenyl)-2-furyl]acrylamid [German] [ACD/IUPAC Name]
(2Z)-2-Cyano-N-(3-ethoxyphenyl)-3-[5-(3-nitrophenyl)-2-furyl]acrylamide [ACD/IUPAC Name]
(2Z)-2-Cyano-N-(3-éthoxyphényl)-3-[5-(3-nitrophényl)-2-furyl]acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-N-(3-ethoxyphenyl)-3-[5-(3-nitrophenyl)-2-furanyl]-, (2Z)- [ACD/Index Name]
(2Z)-2-cyano-N-(3-ethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
2-Cyano-N-(3-ethoxy-phenyl)-3-[5-(3-nitro-phenyl)-furan-2-yl]-acrylamide
300589-67-7 [RN]

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

ZINC04723197 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 652.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.6±31.5 °C
    Index of Refraction: 1.654
    Molar Refractivity: 110.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1284.85
    ACD/KOC (pH 5.5): 5846.73
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1283.83
    ACD/KOC (pH 7.4): 5842.08
    Polar Surface Area: 121 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 301.5±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-014  (Modified Grain method)
    Subcooled liquid VP: 1.26E-011 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):  0.04101
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76023 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 :   7.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.029E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -15.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8995
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9434  (months      )
   Biowin4 (Primary Survey Model) :   3.3747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1438
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8492
 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):  1.68E-009 Pa (1.26E-011 mm Hg)
  Log Koa (Koawin est  ): 20.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+003 
       Octanol/air (Koa) model:  6.32E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.0398 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.561E+004
      Log Koc:  4.745 

 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 = 3.084 (BCF = 1214)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+014  hours   (6.355E+012 days)
    Half-Life from Model Lake : 1.664E+015  hours   (6.933E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       4.19e-006       1.21         1000       
   Water     6.49            1.44e+003    1000       
   Soil      77.2            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 3.4e+003 hr

    Click to predict properties on the Chemicalize site


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