ChemSpider 2D Image | N-[Difluoro(3-methylphenyl)methyl]-N-ethylethanamine | C12H17F2N

N-[Difluoro(3-methylphenyl)methyl]-N-ethylethanamine

  • Molecular FormulaC12H17F2N
  • Average mass213.267 Da
  • Monoisotopic mass213.132904 Da
  • ChemSpider ID9995184

More details:

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

500131-50-0 [RN]
Benzenemethanamine, N,N-diethyl-α,α-difluoro-3-methyl- [ACD/Index Name]
N-[Difluor(3-methylphenyl)methyl]-N-ethylethanamin [German] [ACD/IUPAC Name]
N-[difluoro-(3-methylphenyl)methyl]-N-ethylethanamine
N-[Difluoro(3-methylphenyl)methyl]-N-ethylethanamine [ACD/IUPAC Name]
N-[Difluoro(3-méthylphényl)méthyl]-N-éthyléthanamine [French] [ACD/IUPAC Name]
[DIFLUORO(3-METHYLPHENYL)METHYL]DIETHYLAMINE
DFMBA
MFCD12031321
N-(difluoro(m-tolyl)methyl)-N-ethylethanamine
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-23-26-36/37/39-45-60 Alfa Aesar [H33307]
      34 Alfa Aesar [H33307]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 234.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.5±25.9 °C
Index of Refraction: 1.474
Molar Refractivity: 58.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 563.27
ACD/KOC (pH 5.5): 3239.98
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 563.36
ACD/KOC (pH 7.4): 3240.54
Polar Surface Area: 3 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 207.1±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0679  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  238.3
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.716 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.996E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -3.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3115
   Biowin2 (Non-Linear Model)     :   0.0326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1861  (months      )
   Biowin4 (Primary Survey Model) :   3.0301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2692
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4337
 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):  8.57 Pa (0.0643 mm Hg)
  Log Koa (Koawin est  ): 6.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-007 
       Octanol/air (Koa) model:  1.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-005 
       Mackay model           :  2.8E-005 
       Octanol/air (Koa) model:  0.000119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0575 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9609
      Log Koc:  3.983 

 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 = 2.188 (BCF = 154.2)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.16  hours   (1.632 days)
    Half-Life from Model Lake :      549.6  hours   (22.9 days)

 Removal In Wastewater Treatment:
    Total removal:              20.96  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.73  percent
    Total to Air:                0.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.269           8.83         1000       
   Water     12.6            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  2.04            1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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