ChemSpider 2D Image | N-Isopropyl-1-[3-(trifluoromethyl)phenyl]-2-propanamine | C13H18F3N

N-Isopropyl-1-[3-(trifluoromethyl)phenyl]-2-propanamine

  • Molecular FormulaC13H18F3N
  • Average mass245.284 Da
  • Monoisotopic mass245.139130 Da
  • ChemSpider ID2303308

More details:

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

Benzeneethanamine, α-methyl-N-(1-methylethyl)-3-(trifluoromethyl)- [ACD/Index Name]
N-Isopropyl-1-[3-(trifluormethyl)phenyl]-2-propanamin [German] [ACD/IUPAC Name]
N-Isopropyl-1-[3-(trifluoromethyl)phenyl]-2-propanamine [ACD/IUPAC Name]
N-Isopropyl-1-[3-(trifluorométhyl)phényl]-2-propanamine [French] [ACD/IUPAC Name]
51353-04-9 [RN]
BENZENEETHANAMINE, A-METHYL-N-(1-METHYLETHYL)-3-(TRIFLUOROMETHYL)-
N-Isopropyl-α-methyl-m-trifluoromethylphenethylamine
Phenethylamine, N-isopropyl-α-methyl-m-trifluoromethyl-

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

BRN 3054752 [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: 257.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 109.2±25.9 °C
Index of Refraction: 1.455
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.76
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.02
Polar Surface Area: 12 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 231.4±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0283  (Modified Grain method)
    Subcooled liquid VP: 0.0311 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):  81.76
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -2.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3188
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0937  (months      )
   Biowin4 (Primary Survey Model) :   3.1942  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0551
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0606
 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):  4.15 Pa (0.0311 mm Hg)
  Log Koa (Koawin est  ): 6.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-007 
       Octanol/air (Koa) model:  2.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.61E-005 
       Mackay model           :  5.79E-005 
       Octanol/air (Koa) model:  0.000163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6175 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.276E+004
      Log Koc:  4.515 

 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 = 2.452 (BCF = 282.9)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.86  hours   (1.119 days)
    Half-Life from Model Lake :      424.3  hours   (17.68 days)

 Removal In Wastewater Treatment:
    Total removal:              35.35  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.74  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           6.02         1000       
   Water     11.4            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  4.25            1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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