ChemSpider 2D Image | N-Allyl-3-(trifluoromethyl)aniline | C10H10F3N

N-Allyl-3-(trifluoromethyl)aniline

  • Molecular FormulaC10H10F3N
  • Average mass201.188 Da
  • Monoisotopic mass201.076538 Da
  • ChemSpider ID2285020

More details:

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

262-668-1 [EINECS]
61219-93-0 [RN]
Benzenamine, N-2-propen-1-yl-3-(trifluoromethyl)- [ACD/Index Name]
N-2-Propen-1-yl-3-(trifluoromethyl)benzenamine
N-Allyl-3-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
N-Allyl-3-(trifluoromethyl)aniline [ACD/IUPAC Name]
N-Allyl-3-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
MFCD16469640

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

Density: 1.2±0.1 g/cm3
Boiling Point: 233.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.2±27.3 °C
Index of Refraction: 1.496
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.30
ACD/KOC (pH 5.5): 1471.29
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.20
ACD/KOC (pH 7.4): 1478.31
Polar Surface Area: 12 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 170.5±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.194  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  50.57
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.493 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -2.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1024
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1067  (months      )
   Biowin4 (Primary Survey Model) :   3.1747  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1089
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0180
 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):  23.9 Pa (0.179 mm Hg)
  Log Koa (Koawin est  ): 6.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-007 
       Octanol/air (Koa) model:  3.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-006 
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  2.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4416 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.097 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 7.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1578
      Log Koc:  3.198 

 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 = 1.943 (BCF = 87.64)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.86  hours
    Half-Life from Model Lake :      324.7  hours   (13.53 days)

 Removal In Wastewater Treatment:
    Total removal:              13.63  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.23  percent
    Total to Air:                2.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           4.88         1000       
   Water     12.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.889           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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