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Search term: MF = 'C_{16}H_{14}F_{3}NO_{4}'
ChemSpider 2D Image | 3,5-Dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide | C16H14F3NO4

3,5-Dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide

  • Molecular FormulaC16H14F3NO4
  • Average mass341.282 Da
  • Monoisotopic mass341.087494 Da
  • ChemSpider ID1982296

More details:

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

3,5-Dimethoxy-N-[4-(trifluormethoxy)phenyl]benzamid [German] [ACD/IUPAC Name]
3,5-Dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide [ACD/IUPAC Name]
3,5-Diméthoxy-N-[4-(trifluorométhoxy)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dimethoxy-N-[4-(trifluoromethoxy)phenyl]- [ACD/Index Name]
3,5-Dimethoxy-N-(4-(trifluoromethoxy)phenyl)benzamide
3,5-Dimethoxy-N-(4-trifluoromethoxy-phenyl)-benzamide
876535-43-2 [RN]
AC1MAEQX
AGN-PC-0KJJA2
AKOS000649453
More...

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

ZINC03560981 [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: 362.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.7±27.9 °C
    Index of Refraction: 1.546
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 142.88
    ACD/KOC (pH 5.5): 1213.76
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.88
    ACD/KOC (pH 7.4): 1213.74
    Polar Surface Area: 57 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 256.7±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-008  (Modified Grain method)
    Subcooled liquid VP: 8.09E-007 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):  3.213
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -10.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6705
   Biowin2 (Non-Linear Model)     :   0.8731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5196
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0249
 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):  0.000108 Pa (8.09E-007 mm Hg)
  Log Koa (Koawin est  ): 14.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  24.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.69 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8715 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2343
      Log Koc:  3.370 

 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 = 2.309 (BCF = 203.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.435E+008  hours   (2.265E+007 days)
    Half-Life from Model Lake : 5.929E+009  hours   (2.471E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       7.98e-006       2.27         1000       
   Water     4.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.4             3.89e+004    0          
     Persistence Time: 8.04e+003 hr

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