ChemSpider 2D Image | 2-Methoxy-N-[4-(trifluoromethyl)phenyl]benzamide | C15H12F3NO2

2-Methoxy-N-[4-(trifluoromethyl)phenyl]benzamide

  • Molecular FormulaC15H12F3NO2
  • Average mass295.257 Da
  • Monoisotopic mass295.082001 Da
  • ChemSpider ID837596

More details:

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

2-Methoxy-N-[4-(trifluormethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-[4-(trifluoromethyl)phenyl]benzamide [ACD/IUPAC Name]
2-Méthoxy-N-[4-(trifluorométhyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
[150225-47-1] [RN]
150225-47-1 [RN]
2-?methoxy-?N-?[4-?(trifluoromethyl)?phenyl]?-Benzamide
2-Methoxy-N-(4-(trifluoromethyl)phenyl)benzAmide
2-Methoxy-N-(4-trifluoromethyl-phenyl)-benzamide
benzamide,2-methoxy-n-[4-(trifluoromethyl)phenyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00581256 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H59233
      36/37/38 Alfa Aesar H59233
      H315-H319-H335 Alfa Aesar H59233
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H59233
      Warning Alfa Aesar H59233

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

Density: 1.3±0.1 g/cm3
Boiling Point: 312.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.6±27.9 °C
Index of Refraction: 1.555
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 333.79
ACD/KOC (pH 5.5): 2227.98
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 333.79
ACD/KOC (pH 7.4): 2227.97
Polar Surface Area: 38 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 225.8±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-007  (Modified Grain method)
    Subcooled liquid VP: 6.09E-006 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):  8.308
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.197E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -7.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4286
   Biowin2 (Non-Linear Model)     :   0.1285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9214  (months      )
   Biowin4 (Primary Survey Model) :   3.4299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2739
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3968
 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):  0.000812 Pa (6.09E-006 mm Hg)
  Log Koa (Koawin est  ): 11.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  0.0525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9282 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1883
      Log Koc:  3.275 

 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 = 2.183 (BCF = 152.3)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.602E+006  hours   (6.675E+004 days)
    Half-Life from Model Lake : 1.748E+007  hours   (7.282E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.00342         11.2         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.4             1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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