ChemSpider 2D Image | N-(tert-butyl)-N-[2-(trifluoromethyl)benzyl]amine | C12H16F3N

N-(tert-butyl)-N-[2-(trifluoromethyl)benzyl]amine

  • Molecular FormulaC12H16F3N
  • Average mass231.257 Da
  • Monoisotopic mass231.123489 Da
  • ChemSpider ID11856358

More details:

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

2-Methyl-N-[2-(trifluormethyl)benzyl]-2-propanamin [German] [ACD/IUPAC Name]
2-Methyl-N-[2-(trifluoromethyl)benzyl]-2-propanamine [ACD/IUPAC Name]
2-Méthyl-N-[2-(trifluorométhyl)benzyl]-2-propanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, N-(1,1-dimethylethyl)-2-(trifluoromethyl)- [ACD/Index Name]
N-(tert-butyl)-N-[2-(trifluoromethyl)benzyl]amine
N-(tert-butyl)-N-(2-(trifluoromethyl)benzyl)amine
TERT-BUTYL({[2-(TRIFLUOROMETHYL)PHENYL]METHYL})AMINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 228.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 92.0±25.9 °C
Index of Refraction: 1.456
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.00
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 29.71
Polar Surface Area: 12 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 214.1±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0512  (Modified Grain method)
    Subcooled liquid VP: 0.0645 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):  154.1
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.704 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0869
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9875  (months      )
   Biowin4 (Primary Survey Model) :   3.1295  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0514
 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):  8.6 Pa (0.0645 mm Hg)
  Log Koa (Koawin est  ): 6.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-007 
       Octanol/air (Koa) model:  1.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.26E-005 
       Mackay model           :  2.79E-005 
       Octanol/air (Koa) model:  0.000127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1619 E-12 cm3/molecule-sec
      Half-Life =     1.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.631 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    :  1.598E+004
      Log Koc:  4.204 

 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 = 2.273 (BCF = 187.3)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.17  hours   (1.424 days)
    Half-Life from Model Lake :      500.2  hours   (20.84 days)

 Removal In Wastewater Treatment:
    Total removal:              25.08  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.69  percent
    Total to Air:                1.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.632           25.3         1000       
   Water     12.2            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  2.6             1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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