ChemSpider 2D Image | 2-{[(4E)-1-(3-Chloro-4-methoxyphenyl)-4-(2-furylmethylene)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(2-cyanophenyl)acetamide | C24H17ClN4O4S

2-{[(4E)-1-(3-Chloro-4-methoxyphenyl)-4-(2-furylmethylene)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(2-cyanophenyl)acetamide

  • Molecular FormulaC24H17ClN4O4S
  • Average mass492.934 Da
  • Monoisotopic mass492.065918 Da
  • ChemSpider ID1774686

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(4E)-1-(3-Chlor-4-methoxyphenyl)-4-(2-furylmethylen)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(2-cyanphenyl)acetamid [German] [ACD/IUPAC Name]
2-{[(4E)-1-(3-Chloro-4-methoxyphenyl)-4-(2-furylmethylene)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(2-cyanophenyl)acetamide [ACD/IUPAC Name]
2-{[(4E)-1-(3-Chloro-4-méthoxyphényl)-4-(2-furylméthylène)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(2-cyanophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[(4E)-1-(3-chloro-4-methoxyphenyl)-4-(2-furanylmethylene)-4,5-dihydro-5-oxo-1H-imidazol-2-yl]thio]-N-(2-cyanophenyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 131.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 417.34
ACD/KOC (pH 5.5): 2614.26
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 417.33
ACD/KOC (pH 7.4): 2614.20
Polar Surface Area: 133 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 352.0±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-017  (Modified Grain method)
    Subcooled liquid VP: 4.02E-014 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):  0.3119
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027077 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -16.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1897
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0898
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6053
 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):  5.36E-012 Pa (4.02E-014 mm Hg)
  Log Koa (Koawin est  ): 19.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E+005 
       Octanol/air (Koa) model:  1.76E+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 =  74.0667 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  3.198E+005
      Log Koc:  5.505 

 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 = 2.132 (BCF = 135.6)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.975E+014  hours   (3.323E+013 days)
    Half-Life from Model Lake :   8.7E+015  hours   (3.625E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.000158        2.74         1000       
   Water     4.47            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.804           3.89e+004    0          
     Persistence Time: 7.78e+003 hr

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