ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-(3-methoxybenzyl)acetamide | C20H22F3NO4

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-(3-methoxybenzyl)acetamide

  • Molecular FormulaC20H22F3NO4
  • Average mass397.388 Da
  • Monoisotopic mass397.150085 Da
  • ChemSpider ID2033240

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

Acetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(3-methoxyphenyl)methyl]- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2,2-trifluor-N-(3-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-(3-methoxybenzyl)acetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2,2,2-trifluoro-N-(3-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
681474-83-9 [RN]
AC1MBKFM
AGN-PC-0KKIIO
AKOS004901622
MFCD01444592
N-(2-(3,4-dimethoxyphenyl)ethyl)-2,2,2-trifluoro-N-(3-methoxybenzyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03847225 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 518.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 267.1±30.1 °C
    Index of Refraction: 1.517
    Molar Refractivity: 98.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1558.65
    ACD/KOC (pH 5.5): 6713.77
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1558.65
    ACD/KOC (pH 7.4): 6713.77
    Polar Surface Area: 48 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 325.2±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 5.78E-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):  0.8233
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.574E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6985
   Biowin2 (Non-Linear Model)     :   0.8468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5046  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3682  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2911
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2076
 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):  7.71E-005 Pa (5.78E-007 mm Hg)
  Log Koa (Koawin est  ): 14.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0389 
       Octanol/air (Koa) model:  125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.757 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8325 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.176E+005
      Log Koc:  5.338 

 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 = 2.534 (BCF = 341.9)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+009  hours   (6.39E+007 days)
    Half-Life from Model Lake : 1.673E+010  hours   (6.971E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       3.62e-006       2.3          1000       
   Water     3.86            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.79            3.89e+004    0          
     Persistence Time: 8.28e+003 hr

    Click to predict properties on the Chemicalize site


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