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ChemSpider 2D Image | 2-(Dimethylamino)-1-(4-fluorophenyl)-1-propanone | C11H14FNO

2-(Dimethylamino)-1-(4-fluorophenyl)-1-propanone

  • Molecular FormulaC11H14FNO
  • Average mass195.233 Da
  • Monoisotopic mass195.105942 Da
  • ChemSpider ID11654347

More details:

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

1-Propanone, 2-(dimethylamino)-1-(4-fluorophenyl)- [ACD/Index Name]
2-(Dimethylamino)-1-(4-fluorophenyl)-1-propanone [ACD/IUPAC Name]
2-(Diméthylamino)-1-(4-fluorophényl)-1-propanone [French] [ACD/IUPAC Name]
2-(Dimethylamino)-1-(4-fluorphenyl)-1-propanon [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.0 g/cm3
Boiling Point: 268.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 50.7±0.0 kJ/mol
Flash Point: 116.2±0.0 °C
Index of Refraction: 1.503
Molar Refractivity: 53.9±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.48
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.02
ACD/KOC (pH 7.4): 200.40
Polar Surface Area: 20 Å2
Polarizability: 21.3±0.0 10-24cm3
Surface Tension: 34.5±0.0 dyne/cm
Molar Volume: 182.3±0.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0203  (Modified Grain method)
    Subcooled liquid VP: 0.0276 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):  5544
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53906 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.406E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -5.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3538
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0835  (months      )
   Biowin4 (Primary Survey Model) :   3.2693  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1650
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4169
 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):  3.68 Pa (0.0276 mm Hg)
  Log Koa (Koawin est  ): 7.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-007 
       Octanol/air (Koa) model:  7.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-005 
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  0.000582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.8180 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.513 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  295
      Log Koc:  2.470 

 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 = 0.200 (BCF = 1.584)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5455  hours   (227.3 days)
    Half-Life from Model Lake : 5.963E+004  hours   (2485 days)

 Removal In Wastewater Treatment:
    Total removal:               2.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.11            3.03         1000       
   Water     24.3            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.138           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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