ChemSpider 2D Image | 2,2-Dimethyl-N-[2-(trifluoromethyl)phenyl]propanamide | C12H14F3NO

2,2-Dimethyl-N-[2-(trifluoromethyl)phenyl]propanamide

  • Molecular FormulaC12H14F3NO
  • Average mass245.241 Da
  • Monoisotopic mass245.102753 Da
  • ChemSpider ID2054691

More details:

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

2,2-Dimethyl-N-[2-(trifluormethyl)phenyl]propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-[2-(trifluoromethyl)phenyl]propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-[2-(trifluorométhyl)phényl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2,2-dimethyl-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
(2'-Trifluoromethyl)pivalanilide)
125686-52-4 [RN]
2'-(Trifluoromethyl)pivalanilide
MFCD01345259 [MDL number]
N-(2-(trifluoromethyl)phenyl)pivalamide
N-(2,2,-Dimethylpropanoyl)-2-(Trifluoromethyl)Anline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02379744 [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: 325.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 150.8±27.9 °C
Index of Refraction: 1.489
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.26
ACD/KOC (pH 5.5): 654.30
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.26
ACD/KOC (pH 7.4): 654.30
Polar Surface Area: 29 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 205.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000351 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):  90.47
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -5.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1366
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8779  (months      )
   Biowin4 (Primary Survey Model) :   3.2715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2630
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6865
 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):  0.0468 Pa (0.000351 mm Hg)
  Log Koa (Koawin est  ): 8.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-005 
       Octanol/air (Koa) model:  3.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00231 
       Mackay model           :  0.0051 
       Octanol/air (Koa) model:  0.00278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0869 E-12 cm3/molecule-sec
      Half-Life =     2.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1223
      Log Koc:  3.087 

 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 = 1.503 (BCF = 31.87)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7337  hours   (305.7 days)
    Half-Life from Model Lake : 8.017E+004  hours   (3340 days)

 Removal In Wastewater Treatment:
    Total removal:               4.67  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.398           62.8         1000       
   Water     13.7            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.248           1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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