ChemSpider 2D Image | N-(2-Fluorophenyl)-2,2-dimethylpropanamide | C11H14FNO

N-(2-Fluorophenyl)-2,2-dimethylpropanamide

  • Molecular FormulaC11H14FNO
  • Average mass195.233 Da
  • Monoisotopic mass195.105942 Da
  • ChemSpider ID464177

More details:

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

N-(2-Fluorophenyl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-(2-Fluorophényl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-(2-Fluorphenyl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
Propanamide, N-(2-fluorophenyl)-2,2-dimethyl- [ACD/Index Name]
(2'-Fluoropivalanilide)
2'-Fluoropivalanilide
88288-07-7 [RN]
MFCD00995787 [MDL number]
N-(2,2-Dimethylpropanoyl)-2-Fluoro Aniline
N-(2,2-Dimethylpropanoyl)-2-fluoroaniline

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

ZINC02571625 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 312.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 143.1±23.2 °C
Index of Refraction: 1.529
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.16
ACD/KOC (pH 5.5): 444.90
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.16
ACD/KOC (pH 7.4): 444.90
Polar Surface Area: 29 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 176.3±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000505 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):  746.1
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  562.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1292
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0944  (months      )
   Biowin4 (Primary Survey Model) :   3.6315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3770
   Biowin6 (MITI Non-Linear Model):   0.0051
 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):  0.0673 Pa (0.000505 mm Hg)
  Log Koa (Koawin est  ): 8.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-005 
       Octanol/air (Koa) model:  4.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00161 
       Mackay model           :  0.00355 
       Octanol/air (Koa) model:  0.00359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7822 E-12 cm3/molecule-sec
      Half-Life =     1.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277.6
      Log Koc:  2.443 

 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 = 0.916 (BCF = 8.244)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.87E+004  hours   (2029 days)
    Half-Life from Model Lake : 5.314E+005  hours   (2.214E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.106           44.4         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  0.0974          1.3e+004     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement