ChemSpider 2D Image | 2,2,2-trichloro-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-diphenylpyrrol-2-yl]acetamide | C24H16Cl3N3O2

2,2,2-trichloro-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-diphenylpyrrol-2-yl]acetamide

  • Molecular FormulaC24H16Cl3N3O2
  • Average mass484.762 Da
  • Monoisotopic mass483.030823 Da
  • ChemSpider ID2968054

More details:

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

2,2,2-Trichlor-N-[3-cyan-1-(2-furylmethyl)-4,5-diphenyl-1H-pyrrol-2-yl]acetamid [German] [ACD/IUPAC Name]
2,2,2-Trichloro-N-[3-cyano-1-(2-furylmethyl)-4,5-diphenyl-1H-pyrrol-2-yl]acetamide [ACD/IUPAC Name]
2,2,2-Trichloro-N-[3-cyano-1-(2-furylméthyl)-4,5-diphényl-1H-pyrrol-2-yl]acétamide [French] [ACD/IUPAC Name]
2,2,2-trichloro-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-diphenylpyrrol-2-yl]acetamide
2,2,2-trichloro-N-{3-cyano-1-[(furan-2-yl)methyl]-4,5-diphenyl-1H-pyrrol-2-yl}acetamide
Acetamide, 2,2,2-trichloro-N-[3-cyano-1-(2-furanylmethyl)-4,5-diphenyl-1H-pyrrol-2-yl]- [ACD/Index Name]
2,2,2-Trichloro-N-(3-cyano-1-furan-2-ylmethyl-4,5-diphenyl-1H-pyrrol-2-yl)-acetamide
2,2,2-trichloro-N-[3-cyano-1-(2-furylmethyl)-4,5-diphenylpyrrol-2-yl]acetamide
2,2,2-trichloro-N-[3-cyano-1-(furan-2-ylmethyl)-4,5-diphenyl-1H-pyrrol-2-yl]acetamide
577770-34-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 611.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.5±31.5 °C
    Index of Refraction: 1.646
    Molar Refractivity: 128.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.45
    ACD/LogD (pH 5.5): 5.87
    ACD/BCF (pH 5.5): 16955.44
    ACD/KOC (pH 5.5): 37060.93
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16844.02
    ACD/KOC (pH 7.4): 36817.38
    Polar Surface Area: 71 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 353.9±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-015  (Modified Grain method)
    Subcooled liquid VP: 2.04E-012 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):  0.0003272
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00086829 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.952E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -14.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7720
   Biowin2 (Non-Linear Model)     :   0.4444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3037  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8431  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4098
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9216
 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):  2.72E-010 Pa (2.04E-012 mm Hg)
  Log Koa (Koawin est  ): 21.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+004 
       Octanol/air (Koa) model:  2.29E+009 
   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 = 200.9340 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.161E+006
      Log Koc:  6.500 

 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 = 4.498 (BCF = 3.147e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+013  hours   (1.207E+012 days)
    Half-Life from Model Lake :  3.16E+014  hours   (1.317E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       3.7e-005        1.28         1000       
   Water     0.63            4.32e+003    1000       
   Soil      53.1            8.64e+003    1000       
   Sediment  46.3            3.89e+004    0          
     Persistence Time: 1.48e+004 hr

    Click to predict properties on the Chemicalize site


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