ChemSpider 2D Image | 2-Cyano-N-(2,4-difluorophenyl)acetamide | C9H6F2N2O

2-Cyano-N-(2,4-difluorophenyl)acetamide

  • Molecular FormulaC9H6F2N2O
  • Average mass196.154 Da
  • Monoisotopic mass196.044815 Da
  • ChemSpider ID644549

More details:

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

2-Cyan-N-(2,4-difluorphenyl)acetamid [German] [ACD/IUPAC Name]
2-Cyano-N-(2,4-difluorophenyl)acetamide [ACD/IUPAC Name]
2-Cyano-N-(2,4-difluoro-phenyl)-acetamide
2-Cyano-N-(2,4-difluorophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-cyano-N-(2,4-difluorophenyl)- [ACD/Index Name]
N1-(2,4-difluorophenyl)-2-cyanoacetamide
[1961-38-2] [RN]
1961-38-2 [RN]
2-Cyano-3-ureido-acrylic acid ethylester
2-Cyano-N-(2,4-difluorophenyl)-acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_005106 [DBID]
ZINC00167765 [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: 370.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.0±27.9 °C
    Index of Refraction: 1.553
    Molar Refractivity: 45.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.58
    ACD/LogD (pH 7.4): -1.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 53 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 140.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-006  (Modified Grain method)
    Subcooled liquid VP: 8.17E-005 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):  2402
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.028E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -9.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4487
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8152  (months      )
   Biowin4 (Primary Survey Model) :   3.7319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4357
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0079
 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):  0.0109 Pa (8.17E-005 mm Hg)
  Log Koa (Koawin est  ): 11.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000275 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00985 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7335 E-12 cm3/molecule-sec
      Half-Life =     6.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.93
      Log Koc:  1.838 

 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 = 0.215 (BCF = 1.641)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.35E+008  hours   (9.79E+006 days)
    Half-Life from Model Lake : 2.563E+009  hours   (1.068E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.58e-005       148          1000       
   Water     40.5            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  0.0911          1.3e+004     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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