ChemSpider 2D Image | 4-(Trifluoromethyl)phenethylamine | C9H10F3N

4-(Trifluoromethyl)phenethylamine

  • Molecular FormulaC9H10F3N
  • Average mass189.178 Da
  • Monoisotopic mass189.076538 Da
  • ChemSpider ID1511057

More details:

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

(R)-1, 2, 3, 4-Tetrahydronaphthoic acid
2-(4-Trifluoromethylphenyl)ethylamine
2-[4-(Trifluormethyl)phenyl]ethanamin [German] [ACD/IUPAC Name]
2-[4-(Trifluoromethyl)phenyl]ethanamine [ACD/IUPAC Name]
2-[4-(Trifluorométhyl)phényl]éthanamine [French] [ACD/IUPAC Name]
2-[4-(Trifluoromethyl)phenyl]ethylamine
2-[4-(Trifluoromethylphenyl)]ethylamine
23357-47-3 [RN]
4-(Trifluoromethyl)phenethylamine
775-00-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      20-23-26-36/37/39-45-60 Alfa Aesar H64415
      34 Alfa Aesar H64415
      8 Alfa Aesar H64415
      Danger Alfa Aesar H64415
      H314 Alfa Aesar H64415
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H64415

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

Density: 1.2±0.1 g/cm3
Boiling Point: 210.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 86.4±10.6 °C
Index of Refraction: 1.468
Molar Refractivity: 44.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.87
Polar Surface Area: 26 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 159.4±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.199  (Modified Grain method)
    Subcooled liquid VP: 0.205 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):  5480
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  294.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.039E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -3.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3456
   Biowin2 (Non-Linear Model)     :   0.0251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2177  (months      )
   Biowin4 (Primary Survey Model) :   3.2751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2613
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 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):  27.3 Pa (0.205 mm Hg)
  Log Koa (Koawin est  ): 5.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-007 
       Octanol/air (Koa) model:  1.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-006 
       Mackay model           :  8.78E-006 
       Octanol/air (Koa) model:  1.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8067 E-12 cm3/molecule-sec
      Half-Life =     0.835 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5120
      Log Koc:  3.709 

 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 = 1.072 (BCF = 11.79)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      115.5  hours   (4.811 days)
    Half-Life from Model Lake :       1375  hours   (57.29 days)

 Removal In Wastewater Treatment:
    Total removal:               3.02  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.53  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.725           20           1000       
   Water     24.1            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 1.16e+003 hr

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