ChemSpider 2D Image | 3,5-Dimethoxy-N-{4-[(2,2,2-trifluoroethoxy)methyl]phenyl}benzamide | C18H18F3NO4

3,5-Dimethoxy-N-{4-[(2,2,2-trifluoroethoxy)methyl]phenyl}benzamide

  • Molecular FormulaC18H18F3NO4
  • Average mass369.335 Da
  • Monoisotopic mass369.118805 Da
  • ChemSpider ID4465121

More details:

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

3,5-Dimethoxy-N-{4-[(2,2,2-trifluorethoxy)methyl]phenyl}benzamid [German] [ACD/IUPAC Name]
3,5-Dimethoxy-N-{4-[(2,2,2-trifluoroethoxy)methyl]phenyl}benzamide [ACD/IUPAC Name]
3,5-Diméthoxy-N-{4-[(2,2,2-trifluoroéthoxy)méthyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,5-dimethoxy-N-[4-[(2,2,2-trifluoroethoxy)methyl]phenyl]- [ACD/Index Name]
(3,5-dimethoxyphenyl)-N-{4-[(2,2,2-trifluoroethoxy)methyl]phenyl}carboxamide
3,5-dimethoxy-N-[4-(2,2,2-trifluoroethoxymethyl)phenyl]benzamide
893762-81-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD07657905

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

A4064/0173171 [DBID]
ZINC04776565 [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: 410.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 201.9±28.7 °C
    Index of Refraction: 1.541
    Molar Refractivity: 90.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 149.54
    ACD/KOC (pH 5.5): 1254.01
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 149.54
    ACD/KOC (pH 7.4): 1254.01
    Polar Surface Area: 57 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 288.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  4.392
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.773E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -10.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1779
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6909  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2361
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4415
 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):  2.85E-005 Pa (2.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  36.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.8546 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  433.7
      Log Koc:  2.637 

 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 = 2.034 (BCF = 108.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.95E+009  hours   (8.125E+007 days)
    Half-Life from Model Lake : 2.127E+010  hours   (8.864E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       6.56e-006       2.18         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

    Click to predict properties on the Chemicalize site


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