ChemSpider 2D Image | 2,6-Dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide | C16H14F3NO3

2,6-Dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide

  • Molecular FormulaC16H14F3NO3
  • Average mass325.283 Da
  • Monoisotopic mass325.092590 Da
  • ChemSpider ID720047

More details:

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

2,6-Dimethoxy-N-[3-(trifluormethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2,6-Dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide [ACD/IUPAC Name]
2,6-Diméthoxy-N-[3-(trifluorométhyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,6-dimethoxy-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2,6-Dimethoxy-N-(3-trifluoromethyl-phenyl)-benzamide
330466-16-5 [RN]
AC1LGNCB
AGN-PC-0JWLQ5
AKOS003213635
MCULE-6372846370
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09865006 [DBID]
ZINC00342841 [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: 360.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.0±27.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 79.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 263.52
    ACD/KOC (pH 5.5): 1881.16
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 263.52
    ACD/KOC (pH 7.4): 1881.15
    Polar Surface Area: 48 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 249.8±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  4.719
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.26224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.601E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -8.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.4770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7969  (months      )
   Biowin4 (Primary Survey Model) :   3.4637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3720
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2029
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  1.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1368
      Log Koc:  3.136 

 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 = 2.245 (BCF = 175.8)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.839E+007  hours   (1.183E+006 days)
    Half-Life from Model Lake : 3.097E+008  hours   (1.29E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.000291        1.27         1000       
   Water     8.76            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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