ChemSpider 2D Image | MFCD01472164 | C19H20F3NO2

MFCD01472164

  • Molecular FormulaC19H20F3NO2
  • Average mass351.363 Da
  • Monoisotopic mass351.144623 Da
  • ChemSpider ID1002266

More details:

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

2-(4-TERT-BUTYLPHENOXY)-N-(2-(TRIFLUOROMETHYL)PHENYL)ACETAMIDE
2-[4-(2-Methyl-2-propanyl)phenoxy]-N-[2-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-2-propanyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-propanyl)phénoxy]-N-[2-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-(1,1-dimethylethyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
MFCD01472164
2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
2-[4-(tert-butyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide

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

ZINC00947073 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.6±28.7 °C
Index of Refraction: 1.532
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2684.45
ACD/KOC (pH 5.5): 9907.65
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2684.44
ACD/KOC (pH 7.4): 9907.59
Polar Surface Area: 38 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 291.1±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-008  (Modified Grain method)
    Subcooled liquid VP: 8.51E-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):  0.249
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.398E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -6.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2180
   Biowin2 (Non-Linear Model)     :   0.0117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5853  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2248
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8642
 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):  0.000113 Pa (8.51E-007 mm Hg)
  Log Koa (Koawin est  ): 11.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  0.195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.679 
       Octanol/air (Koa) model:  0.94 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0683 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.502E+004
      Log Koc:  4.544 

 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 = 3.256 (BCF = 1803)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.588E+005  hours   (1.079E+004 days)
    Half-Life from Model Lake : 2.824E+006  hours   (1.177E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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          7.76         1000       
   Water     2.9             4.32e+003    1000       
   Soil      78              8.64e+003    1000       
   Sediment  19.1            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

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