ChemSpider 2D Image | 4-[3-(Trifluoromethyl)phenyl]-2-butanamine | C11H14F3N

4-[3-(Trifluoromethyl)phenyl]-2-butanamine

  • Molecular FormulaC11H14F3N
  • Average mass217.231 Da
  • Monoisotopic mass217.107834 Da
  • ChemSpider ID2318108

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

4-[3-(Trifluormethyl)phenyl]-2-butanamin [German] [ACD/IUPAC Name]
4-[3-(Trifluoromethyl)phenyl]-2-butanamine [ACD/IUPAC Name]
4-[3-(Trifluorométhyl)phényl]-2-butanamine [French] [ACD/IUPAC Name]
Benzenepropanamine, α-methyl-3-(trifluoromethyl)- [ACD/Index Name]
1-Methyl-3-(3-trifluoromethyl-phenyl)-propylamine
1-Methyl-3-(α,α,α-trifluoro-m-tolyl)propylamine
1-methyl-3-[3-(trifluoromethyl)phenyl]propylamine
4-(3-(trifluoromethyl)phenyl)butan-2-amine
4-[3-(trifluoromethyl)phenyl]butan-2-amine
73839-94-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 6395483 [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: 236.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 99.8±12.0 °C
Index of Refraction: 1.467
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.05
Polar Surface Area: 26 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 192.8±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0417  (Modified Grain method)
    Subcooled liquid VP: 0.0547 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):  425.1
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.804E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -3.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3322
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1557  (months      )
   Biowin4 (Primary Survey Model) :   3.2347  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1276
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2904
 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):  7.29 Pa (0.0547 mm Hg)
  Log Koa (Koawin est  ): 6.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-007 
       Octanol/air (Koa) model:  1.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.49E-005 
       Mackay model           :  3.29E-005 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6540 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.39E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.46E+004
      Log Koc:  4.164 

 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 = 1.943 (BCF = 87.64)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       71.1  hours   (2.962 days)
    Half-Life from Model Lake :      899.2  hours   (37.47 days)

 Removal In Wastewater Treatment:
    Total removal:              12.11  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.33  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.293           10           1000       
   Water     13.9            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  1.01            1.3e+004     0          
     Persistence Time: 1.55e+003 hr




                    

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