ChemSpider 2D Image | 2-Chloro-N-(3-cyano-4,5-di-p-tolyl-furan-2-yl)-acetamide | C21H17ClN2O2

2-Chloro-N-(3-cyano-4,5-di-p-tolyl-furan-2-yl)-acetamide

  • Molecular FormulaC21H17ClN2O2
  • Average mass364.825 Da
  • Monoisotopic mass364.097870 Da
  • ChemSpider ID1780999

More details:

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

2-Chlor-N-[3-cyan-4,5-bis(4-methylphenyl)-2-furyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(3-cyano-4,5-di-p-tolyl-furan-2-yl)-acetamide
2-Chloro-N-[3-cyano-4,5-bis(4-methylphenyl)-2-furyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[3-cyano-4,5-bis(4-méthylphényl)-2-furyl]acétamide [French] [ACD/IUPAC Name]
2-chloro-N-[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]acetamide
726150-52-3 [RN]
Acetamide, 2-chloro-N-[3-cyano-4,5-bis(4-methylphenyl)-2-furanyl]- [ACD/Index Name]
MFCD03964538 [MDL number]

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

ZINC03267871 [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: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 288.0±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3491.42
ACD/KOC (pH 5.5): 11958.44
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3490.51
ACD/KOC (pH 7.4): 11955.31
Polar Surface Area: 66 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 281.3±5.0 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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-013  (Modified Grain method)
    Subcooled liquid VP: 2E-010 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):  0.03234
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0082544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -11.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0890
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9335  (months      )
   Biowin4 (Primary Survey Model) :   3.2239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0242
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2274
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 16.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  2.34E+004 
   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 =  63.4634 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.022 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    :  9.429E+004
      Log Koc:  4.974 

 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 = 3.743 (BCF = 5529)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.406E+009  hours   (3.086E+008 days)
    Half-Life from Model Lake : 8.079E+010  hours   (3.366E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.003           4.04         1000       
   Water     3.1             1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  43              1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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