ChemSpider 2D Image | 2-[Methyl(2-methyl-2-propanyl)amino]ethyl 2-fluorobenzoate | C14H20FNO2

2-[Methyl(2-methyl-2-propanyl)amino]ethyl 2-fluorobenzoate

  • Molecular FormulaC14H20FNO2
  • Average mass253.313 Da
  • Monoisotopic mass253.147812 Da
  • ChemSpider ID1690595

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

2-[Methyl(2-methyl-2-propanyl)amino]ethyl 2-fluorobenzoate [ACD/IUPAC Name]
2-[Methyl(2-methyl-2-propanyl)amino]ethyl-2-fluorbenzoat [German] [ACD/IUPAC Name]
2-Fluorobenzoate de 2-[méthyl(2-méthyl-2-propanyl)amino]éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-fluoro-, 2-[(1,1-dimethylethyl)methylamino]ethyl ester [ACD/Index Name]
2-(tert-butyl(methyl)amino)ethyl 2-fluorobenzoate
2-[tert-butyl(methyl)amino]ethyl 2-fluorobenzoate
2-Fluoro-benzoic acid 2-(tert-butyl-methyl-amino)-ethyl ester
420099-34-9 [RN]
AB01331312-02
AC1M4K0F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/11968776 [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: 321.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 148.4±23.7 °C
    Index of Refraction: 1.496
    Molar Refractivity: 69.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.66
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 14.39
    ACD/KOC (pH 7.4): 121.25
    Polar Surface Area: 30 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 35.0±3.0 dyne/cm
    Molar Volume: 237.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000788  (Modified Grain method)
    Subcooled liquid VP: 0.00236 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):  532.5
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1261.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.932E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -5.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3981
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9057  (months      )
   Biowin4 (Primary Survey Model) :   3.2832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4358
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0492
 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):  0.315 Pa (0.00236 mm Hg)
  Log Koa (Koawin est  ): 8.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-006 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000344 
       Mackay model           :  0.000762 
       Octanol/air (Koa) model:  0.00938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.0783 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000553 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2323
      Log Koc:  3.366 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.004E-002  L/mol-sec
  Kb Half-Life at pH 8:     160.318  days   
  Kb Half-Life at pH 7:       4.389  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.678 (BCF = 47.62)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.494E+004  hours   (622.3 days)
    Half-Life from Model Lake : 1.631E+005  hours   (6794 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0732          3.17         1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.453           1.3e+004     0          
     Persistence Time: 1.7e+003 hr

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