ChemSpider 2D Image | 1-[3-(Dimethylamino)phenyl]-2,2,2-trifluoroethanone | C10H10F3NO

1-[3-(Dimethylamino)phenyl]-2,2,2-trifluoroethanone

  • Molecular FormulaC10H10F3NO
  • Average mass217.188 Da
  • Monoisotopic mass217.071442 Da
  • ChemSpider ID167618

More details:






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

1-[3-(Dimethylamino)phenyl]-2,2,2-trifluorethanon [German] [ACD/IUPAC Name]
1-[3-(Dimethylamino)phenyl]-2,2,2-trifluoroethanone [ACD/IUPAC Name]
1-[3-(Diméthylamino)phényl]-2,2,2-trifluoroéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[3-(dimethylamino)phenyl]-2,2,2-trifluoro- [ACD/Index Name]
1-(3-(Dimethylamino)phenyl)-2,2,2-trifluoroethanone
1-(3-dimethylaminophenyl)-2,2,2-trifluoroethanone
1-[3-(dimethylamino)phenyl]-2,2,2-trifluoroethan-1-one
3'-(Dimethylamino)-2,2,2-trifluoroacetophenone
3-(N,N-dimethylamino)trifluoroacetophenone
3’-(dimethylamino)-2,2,2-trifluoroacetophenone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 262.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 112.6±27.3 °C
Index of Refraction: 1.494
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.35
ACD/KOC (pH 5.5): 507.87
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.47
ACD/KOC (pH 7.4): 509.33
Polar Surface Area: 20 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 175.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.046  (Modified Grain method)
    Subcooled liquid VP: 0.0613 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):  412.8
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1861.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0747
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9290  (months      )
   Biowin4 (Primary Survey Model) :   2.9498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1847
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1715
 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):  8.17 Pa (0.0613 mm Hg)
  Log Koa (Koawin est  ): 6.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E-007 
       Octanol/air (Koa) model:  9.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-005 
       Mackay model           :  2.94E-005 
       Octanol/air (Koa) model:  7.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.4131 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.82
      Log Koc:  1.977 

 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 = 0.206 (BCF = 1.605)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        703  hours   (29.29 days)
    Half-Life from Model Lake :       7793  hours   (324.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.65  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0696          1.62         1000       
   Water     25              1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.144           1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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