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Search term: CXVFPAFVKKFTDI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,2,2-Trifluoro-N-(1-naphthylcarbamoyl)acetamide | C13H9F3N2O2

2,2,2-Trifluoro-N-(1-naphthylcarbamoyl)acetamide

  • Molecular FormulaC13H9F3N2O2
  • Average mass282.218 Da
  • Monoisotopic mass282.061615 Da
  • ChemSpider ID622701

More details:

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

2,2,2-Trifluor-N-(1-naphthylcarbamoyl)acetamid [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-N-(1-naphthylcarbamoyl)acetamide [ACD/IUPAC Name]
2,2,2-Trifluoro-N-(1-naphtylcarbamoyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2,2,2-trifluoro-N-[(1-naphthalenylamino)carbonyl]- [ACD/Index Name]
2,2,2-trifluoro-N-(naphthalen-1-ylcarbamoyl)acetamide
2,2,2-trifluoro-N-[(naphthylamino)carbonyl]acetamide
340263-74-3 [RN]
AC1LEKTS
AGN-PC-0JVBSZ
AKOS002387523
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-906/42285314 [DBID]
ZINC00108005 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.602
    Molar Refractivity: 67.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 43.40
    ACD/KOC (pH 5.5): 281.63
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 4.24
    ACD/KOC (pH 7.4): 27.55
    Polar Surface Area: 58 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 195.5±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-007 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):  54.33
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.979E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -8.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0928
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0625  (months      )
   Biowin4 (Primary Survey Model) :   3.1662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0178
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 11.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.0995 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7506
      Log Koc:  3.875 

 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 = 1.515 (BCF = 32.76)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.148E+007  hours   (8.948E+005 days)
    Half-Life from Model Lake : 2.343E+008  hours   (9.762E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00266         1.28         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.222           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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