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
More...

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

    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






    Advertisement