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ChemSpider 2D Image | 4-Methoxy-3-(trifluoromethyl)benzylamine | C9H10F3NO

4-Methoxy-3-(trifluoromethyl)benzylamine

  • Molecular FormulaC9H10F3NO
  • Average mass205.177 Da
  • Monoisotopic mass205.071442 Da
  • ChemSpider ID16499527

More details:

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

[4-Methoxy-3-(trifluoromethyl)phenyl]methanamine
[4-Methoxy-3-(trifluoromethyl)phenyl]methylamine [ACD/IUPAC Name]
1-[4-Methoxy-3-(trifluormethyl)phenyl]methanamin [German] [ACD/IUPAC Name]
1-[4-Methoxy-3-(trifluoromethyl)phenyl]methanamine [ACD/IUPAC Name]
1-[4-Méthoxy-3-(trifluorométhyl)phényl]méthanamine [French] [ACD/IUPAC Name]
1-[4-Methoxy-3-(trifluoromethyl)phenyl]methylamine [ACD/IUPAC Name]
14056069 [Beilstein]
4-Methoxy-3-(trifluoromethyl)benzenemethanamine
4-Methoxy-3-(trifluoromethyl)benzylamine [ACD/IUPAC Name]
743408-04-0 [RN]
More...
  • Miscellaneous

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

Density: 1.2±0.1 g/cm3
Boiling Point: 242.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 100.2±27.3 °C
Index of Refraction: 1.468
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.77
Polar Surface Area: 35 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 166.9±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.056  (Modified Grain method)
    Subcooled liquid VP: 0.0764 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):  6573
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  517.07 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 :   3.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -4.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4152
   Biowin2 (Non-Linear Model)     :   0.0983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1991  (months      )
   Biowin4 (Primary Survey Model) :   3.3977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3517
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8182
 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):  10.2 Pa (0.0764 mm Hg)
  Log Koa (Koawin est  ): 7.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-007 
       Octanol/air (Koa) model:  2.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.36E-005 
       Octanol/air (Koa) model:  0.000197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7818 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2017
      Log Koc:  3.305 

 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 = 0.927 (BCF = 8.456)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2672  hours   (111.3 days)
    Half-Life from Model Lake : 2.927E+004  hours   (1220 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.501           17.4         1000       
   Water     26.7            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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