ChemSpider 2D Image | 2,3,5-Trifluorobenzylamine | C7H6F3N

2,3,5-Trifluorobenzylamine

  • Molecular FormulaC7H6F3N
  • Average mass161.124 Da
  • Monoisotopic mass161.045227 Da
  • ChemSpider ID2572517

More details:

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

(2,3,5-Trifluorophenyl)methanamine
(2,3,5-Trifluorophenyl)methylamine
1-(2,3,5-Trifluorophenyl)methanamine [ACD/IUPAC Name]
1-(2,3,5-Trifluorophényl)méthanamine [French] [ACD/IUPAC Name]
1-(2,3,5-Trifluorophenyl)methylamine
1-(2,3,5-Trifluorphenyl)methanamin [German] [ACD/IUPAC Name]
18590508 [Beilstein]
2,3,5-Trifluorobenzenemethanamine
2,3,5-Trifluorobenzylamine [ACD/IUPAC Name]
244022-72-8 [RN]
More...

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

MFCD00236314 [DBID] [MDL number]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45 Alfa Aesar H26469
      34 Alfa Aesar H26469
      8 Alfa Aesar H26469
      Danger Alfa Aesar H26469
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar H26469
      H314 Alfa Aesar H26469
      IRRITANT Alfa Aesar H26469
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H26469

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 168.7±35.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 65.2±18.7 °C
Index of Refraction: 1.480
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.50
Polar Surface Area: 26 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 122.1±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.58e+004
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -4.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6053
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2789
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8152
 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):  197 Pa (1.48 mm Hg)
  Log Koa (Koawin est  ): 6.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-008 
       Octanol/air (Koa) model:  2.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-007 
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  2.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2522 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1722
      Log Koc:  3.236 

 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 = 0.586 (BCF = 3.857)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      765.9  hours   (31.91 days)
    Half-Life from Model Lake :       8462  hours   (352.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.317           7.96         1000       
   Water     40.3            4.32e+003    1000       
   Soil      59.3            8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


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