ChemSpider 2D Image | 2-Methoxy-5-methyl-N-[3-(trifluoromethyl)benzyl]aniline | C16H16F3NO

2-Methoxy-5-methyl-N-[3-(trifluoromethyl)benzyl]aniline

  • Molecular FormulaC16H16F3NO
  • Average mass295.299 Da
  • Monoisotopic mass295.118408 Da
  • ChemSpider ID692628

More details:

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

(2-Methoxy-5-methyl-phenyl)-(3-trifluoromethyl-benzyl)-amine
2-Methoxy-5-methyl-N-[3-(trifluormethyl)benzyl]anilin [German] [ACD/IUPAC Name]
2-Methoxy-5-methyl-N-[3-(trifluoromethyl)benzyl]aniline [ACD/IUPAC Name]
2-Méthoxy-5-méthyl-N-[3-(trifluorométhyl)benzyl]aniline [French] [ACD/IUPAC Name]
Benzenemethanamine, N-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)- [ACD/Index Name]
(2-methoxy-5-methylphenyl)[3-(trifluoromethyl)benzyl]amine
(2-methoxy-5-methylphenyl){[3-(trifluoromethyl)phenyl]methyl}amine
2-methoxy-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
2-METHOXY-5-METHYL-N-{[3-(TRIFLUOROMETHYL)PHENYL]METHYL}ANILINE
332108-23-3 [RN]
More...

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

AG-690/11822680 [DBID]
BAS 01125257 [DBID]
ZINC00293165 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 346.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 163.1±26.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1876.90
    ACD/KOC (pH 5.5): 7642.95
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1899.01
    ACD/KOC (pH 7.4): 7733.01
    Polar Surface Area: 21 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 243.4±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000198 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):  1.476
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.345E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -5.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0394
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7657  (months      )
   Biowin4 (Primary Survey Model) :   3.0475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0330
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3904
 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):  0.0264 Pa (0.000198 mm Hg)
  Log Koa (Koawin est  ): 9.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000114 
       Octanol/air (Koa) model:  0.00131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00409 
       Mackay model           :  0.00901 
       Octanol/air (Koa) model:  0.0948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7146 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00655 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.196E+004
      Log Koc:  4.342 

 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 = 2.859 (BCF = 723.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5269  hours   (219.6 days)
    Half-Life from Model Lake : 5.763E+004  hours   (2401 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.59  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       0.0554          2.4          1000       
   Water     11              1.44e+003    1000       
   Soil      74.5            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement