ChemSpider 2D Image | MFCD01071870 | C16H14F3NO2

MFCD01071870

  • Molecular FormulaC16H14F3NO2
  • Average mass309.283 Da
  • Monoisotopic mass309.097656 Da
  • ChemSpider ID632233

More details:

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

2-(2-METHYLPHENOXY)-N-(3-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE
2-(2-Methylphenoxy)-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2-Methylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-Méthylphénoxy)-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
MFCD01071870
304675-89-6 [RN]

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

BIM-0026477.P001 [DBID]
CBMicro_026270 [DBID]
ZINC00130074 [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: 441.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.7±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 76.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1010.15
ACD/KOC (pH 5.5): 4921.96
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1010.14
ACD/KOC (pH 7.4): 4921.95
Polar Surface Area: 38 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 240.7±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 3.17E-006 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):  2.135
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.078E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -7.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4766
   Biowin2 (Non-Linear Model)     :   0.1771
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8155  (months      )
   Biowin4 (Primary Survey Model) :   3.3411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3226
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6630
 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):  0.000423 Pa (3.17E-006 mm Hg)
  Log Koa (Koawin est  ): 11.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0071 
       Octanol/air (Koa) model:  0.0726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.204 
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  0.853 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6489 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7948
      Log Koc:  3.900 

 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 = 2.641 (BCF = 437.4)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.689E+005  hours   (2.37E+004 days)
    Half-Life from Model Lake : 6.206E+006  hours   (2.586E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0102          7.86         1000       
   Water     8.23            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.58            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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