ChemSpider 2D Image | N-[2-(Trifluoromethyl)benzyl]-1-butanamine | C12H16F3N

N-[2-(Trifluoromethyl)benzyl]-1-butanamine

  • Molecular FormulaC12H16F3N
  • Average mass231.257 Da
  • Monoisotopic mass231.123489 Da
  • ChemSpider ID11870985

More details:






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

Benzenemethanamine, N-butyl-2-(trifluoromethyl)- [ACD/Index Name]
N-[2-(Trifluormethyl)benzyl]-1-butanamin [German] [ACD/IUPAC Name]
N-[2-(Trifluoromethyl)benzyl]-1-butanamine [ACD/IUPAC Name]
N-[2-(Trifluorométhyl)benzyl]-1-butanamine [French] [ACD/IUPAC Name]
940361-95-5 [RN]
BUTYL({[2-(TRIFLUOROMETHYL)PHENYL]METHYL})AMINE
MFCD09754338
N-[[2-(trifluoromethyl)phenyl]methyl]butan-1-amine
N-[2-(trifluoromethyl)benzyl]butan-1-amine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 239.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 98.3±25.9 °C
Index of Refraction: 1.457
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.85
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 3.44
ACD/KOC (pH 7.4): 24.15
Polar Surface Area: 12 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 27.1±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0189  (Modified Grain method)
    Subcooled liquid VP: 0.0259 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):  123.8
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.413 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]:  4.645E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -2.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3793
   Biowin2 (Non-Linear Model)     :   0.0478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2354
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3050
 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):  3.45 Pa (0.0259 mm Hg)
  Log Koa (Koawin est  ): 6.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-007 
       Octanol/air (Koa) model:  2.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.14E-005 
       Mackay model           :  6.95E-005 
       Octanol/air (Koa) model:  0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0732 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.464E+004
      Log Koc:  4.392 

 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 = 2.358 (BCF = 228.1)
       log Kow used: 3.97 (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:              29.59  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.24  percent
    Total to Air:                1.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.485           11.1         1000       
   Water     15.6            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  3.42            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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