ChemSpider 2D Image | 2,2,2-TRIFLUORO-N-(3-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE | C9H5F6NO

2,2,2-TRIFLUORO-N-(3-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE

  • Molecular FormulaC9H5F6NO
  • Average mass257.133 Da
  • Monoisotopic mass257.027527 Da
  • ChemSpider ID91548

More details:

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

2,2,2-Trifluor-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2,2,2-TRIFLUORO-N-(3-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE
2,2,2-Trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2,2,2-Trifluoro-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2946-73-8 [RN]
Acetamide, 2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
MFCD00444115 [MDL number]
17-Hydroxy-4,17-dimethylandrost-4-en-3-one [ACD/IUPAC Name]
3'-(Trifluoromethyl)-2,2,2-trifluoroacetanilide
Acetamide, 2,2,2-trifluoro-N-(3-(trifluoromethyl)phenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_001395 [DBID]
BRN 2387108 [DBID]
NSC406422 [DBID]
ZINC00283934 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 243.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 101.0±27.3 °C
    Index of Refraction: 1.446
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.94
    ACD/KOC (pH 5.5): 912.70
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.22
    ACD/KOC (pH 7.4): 905.77
    Polar Surface Area: 29 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 26.7±3.0 dyne/cm
    Molar Volume: 172.4±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000633  (Modified Grain method)
    Subcooled liquid VP: 0.00259 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):  47.22
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.536E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -4.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2056
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5508  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2109
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 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):  0.345 Pa (0.00259 mm Hg)
  Log Koa (Koawin est  ): 7.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-006 
       Octanol/air (Koa) model:  1.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000314 
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  0.00146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8790 E-12 cm3/molecule-sec
      Half-Life =     5.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    68.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1198
      Log Koc:  3.079 

 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 = 1.698 (BCF = 49.94)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2226  hours   (92.77 days)
    Half-Life from Model Lake : 2.442E+004  hours   (1018 days)

 Removal In Wastewater Treatment:
    Total removal:               6.76  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.354           137          1000       
   Water     8.17            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.306           3.89e+004    0          
     Persistence Time: 4.51e+003 hr

    Click to predict properties on the Chemicalize site


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