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ChemSpider 2D Image | 1-Phenyl-N-(2,2,2-trifluoroethyl)-2-propanamine | C11H14F3N

1-Phenyl-N-(2,2,2-trifluoroethyl)-2-propanamine

  • Molecular FormulaC11H14F3N
  • Average mass217.231 Da
  • Monoisotopic mass217.107834 Da
  • ChemSpider ID367683

More details:






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

1-Phenyl-N-(2,2,2-trifluorethyl)-2-propanamin [German] [ACD/IUPAC Name]
1-Phenyl-N-(2,2,2-trifluoroethyl)-2-propanamine [ACD/IUPAC Name]
1-Phényl-N-(2,2,2-trifluoroéthyl)-2-propanamine [French] [ACD/IUPAC Name]
Benzeneethanamine, α-methyl-N-(2,2,2-trifluoroethyl)- [ACD/Index Name]
2677-00-1 [RN]

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

NSC68641 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 224.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 89.6±27.3 °C
Index of Refraction: 1.457
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 70.57
ACD/KOC (pH 5.5): 683.23
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.90
ACD/KOC (pH 7.4): 870.33
Polar Surface Area: 12 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 197.4±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.122  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  772.8
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.513E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -2.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.126
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4603
   Biowin2 (Non-Linear Model)     :   0.0945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1777  (months      )
   Biowin4 (Primary Survey Model) :   3.2396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1358
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4132
 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):  15.2 Pa (0.114 mm Hg)
  Log Koa (Koawin est  ): 6.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-007 
       Octanol/air (Koa) model:  3.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-006 
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9696 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.209E+004
      Log Koc:  4.082 

 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 = 1.709 (BCF = 51.13)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.44  hours   (1.518 days)
    Half-Life from Model Lake :      521.1  hours   (21.71 days)

 Removal In Wastewater Treatment:
    Total removal:               8.18  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.78  percent
    Total to Air:                1.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           8.86         1000       
   Water     14.4            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 1.46e+003 hr




                    

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