ChemSpider 2D Image | 2-(Benzyloxy)-5-(trifluoromethyl)aniline | C14H12F3NO

2-(Benzyloxy)-5-(trifluoromethyl)aniline

  • Molecular FormulaC14H12F3NO
  • Average mass267.246 Da
  • Monoisotopic mass267.087097 Da
  • ChemSpider ID596955

More details:

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

117901-14-1 [RN]
2-(Benzyloxy)-5-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
2-(Benzyloxy)-5-(trifluoromethyl)aniline [ACD/IUPAC Name]
2-(Benzyloxy)-5-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 2-(phenylmethoxy)-5-(trifluoromethyl)- [ACD/Index Name]
2-phenylmethoxy-5-(trifluoromethyl)aniline

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

MFCD01199528 [DBID]
TimTec1_004251 [DBID]
ZINC00052043 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 356.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.5±27.9 °C
Index of Refraction: 1.548
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 753.46
ACD/KOC (pH 5.5): 3977.98
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 761.57
ACD/KOC (pH 7.4): 4020.81
Polar Surface Area: 35 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 209.9±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000226 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):  10.2
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1261
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9246  (months      )
   Biowin4 (Primary Survey Model) :   3.1614  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0168
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1837
 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):  0.0301 Pa (0.000226 mm Hg)
  Log Koa (Koawin est  ): 9.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-005 
       Octanol/air (Koa) model:  0.000514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00358 
       Mackay model           :  0.0079 
       Octanol/air (Koa) model:  0.0395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6334 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00574 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9341
      Log Koc:  3.970 

 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 = 2.247 (BCF = 176.7)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+004  hours   (504.9 days)
    Half-Life from Model Lake : 1.323E+005  hours   (5514 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           10.4         1000       
   Water     11.7            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  2.3             1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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