ChemSpider 2D Image | (2E)-2-Cyano-3-(3,4-dichlorophenyl)-N-(2-furylmethyl)acrylamide | C15H10Cl2N2O2

(2E)-2-Cyano-3-(3,4-dichlorophenyl)-N-(2-furylmethyl)acrylamide

  • Molecular FormulaC15H10Cl2N2O2
  • Average mass321.158 Da
  • Monoisotopic mass320.011932 Da
  • ChemSpider ID4686804
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Cyan-3-(3,4-dichlorphenyl)-N-(2-furylmethyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-(3,4-dichlorophenyl)-N-(2-furylmethyl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-(3,4-dichlorophényl)-N-(2-furylméthyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-(3,4-dichlorophenyl)-N-(2-furanylmethyl)-, (2E)- [ACD/Index Name]
(2E)-2-cyano-3-(3,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
(2E)-2-cyano-3-(3,4-dichlorophenyl)-N-[(furan-2-yl)methyl]prop-2-enamide
(2E)-3-(3,4-dichlorophenyl)-2-cyano-N-(2-furylmethyl)prop-2-enamide
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
2-Cyano-3-(3,4-dichloro-phenyl)-N-furan-2-ylmethyl-acrylamide
333346-16-0 [RN]

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

BAS 00781325 [DBID]
ZINC00289227 [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: 563.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.4±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 383.87
ACD/KOC (pH 5.5): 2462.43
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 383.82
ACD/KOC (pH 7.4): 2462.07
Polar Surface Area: 66 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 229.9±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-010  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  2.071
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  254.28 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 :   5.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7470
   Biowin2 (Non-Linear Model)     :   0.8523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9396  (months      )
   Biowin4 (Primary Survey Model) :   3.1939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0329
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1898
 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):  6.89E-006 Pa (5.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2087 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.114 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): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.159E+004
      Log Koc:  4.334 

 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 = 2.351 (BCF = 224.2)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.834E+010  hours   (7.643E+008 days)
    Half-Life from Model Lake : 2.001E+011  hours   (8.338E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       6.54e-006       2.21         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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