ChemSpider 2D Image | 1-[2-(Trifluoromethyl)phenyl]-2-propanamine | C10H12F3N

1-[2-(Trifluoromethyl)phenyl]-2-propanamine

  • Molecular FormulaC10H12F3N
  • Average mass203.204 Da
  • Monoisotopic mass203.092178 Da
  • ChemSpider ID107801

More details:






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

1-(2-(TRIFLUOROMETHYL)PHENYL)-2-AMINOPROPANE
1-(2-(TRIFLUOROMETHYL)PHENYL)-2-AMINOPROPANE, (R)-
1-(2-(TRIFLUOROMETHYL)PHENYL)-2-AMINOPROPANE, (S)-
1-[2-(Trifluormethyl)phenyl]-2-propanamin [German] [ACD/IUPAC Name]
1-[2-(Trifluoromethyl)phenyl]-2-propanamine [ACD/IUPAC Name]
1-[2-(Trifluorométhyl)phényl]-2-propanamine [French] [ACD/IUPAC Name]
1-[2-(trifluoromethyl)phenyl]propan-2-amine
670-04-2 [RN]
Benzeneethanamine, α-methyl-2-(trifluoromethyl)- [ACD/Index Name]
1-(2-(TRIFLUOROMETHYL)PHENYL)PROPAN-2-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K7PI36ZB1I [DBID]
UNII:K7PI36ZB1I [DBID]
1O100AHU2D [DBID]
5M033J77A4 [DBID]
BRN 2694680 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 213.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.0±3.0 kJ/mol
    Flash Point: 88.1±10.6 °C
    Index of Refraction: 1.467
    Molar Refractivity: 48.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): -0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.25
    Polar Surface Area: 26 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 28.5±3.0 dyne/cm
    Molar Volume: 176.3±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) =  2.72
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  217.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  26.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.135  (Modified Grain method)
        Subcooled liquid VP: 0.14 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):  2047
           log Kow used: 2.72 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  153.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.37E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.763E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.72  (KowWin est)
      Log Kaw used:  -3.417  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.137
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3389
       Biowin2 (Non-Linear Model)     :   0.0206
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1867  (months      )
       Biowin4 (Primary Survey Model) :   3.2549  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1199
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2644
     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):  18.7 Pa (0.14 mm Hg)
      Log Koa (Koawin est  ): 6.137
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.61E-007 
           Octanol/air (Koa) model:  3.37E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  5.8E-006 
           Mackay model           :  1.29E-005 
           Octanol/air (Koa) model:  2.69E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.4816 E-12 cm3/molecule-sec
          Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.243 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 9.33E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  8081
          Log Koc:  3.907 
    
     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 = 1.393 (BCF = 24.73)
           log Kow used: 2.72 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      90.53  hours   (3.772 days)
        Half-Life from Model Lake :       1107  hours   (46.13 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.40  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.78  percent
        Total to Air:                0.51  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.357           10.5         1000       
       Water     18.1            1.44e+003    1000       
       Soil      81.4            2.88e+003    1000       
       Sediment  0.241           1.3e+004     0          
         Persistence Time: 1.36e+003 hr
    
    
    
    
                        

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