ChemSpider 2D Image | 2,2,2-Trifluoro-N-(3-hydroxy-4-methoxybenzyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide | C19H20F3NO4

2,2,2-Trifluoro-N-(3-hydroxy-4-methoxybenzyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

  • Molecular FormulaC19H20F3NO4
  • Average mass383.362 Da
  • Monoisotopic mass383.134430 Da
  • ChemSpider ID2033243

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

2,2,2-Trifluor-N-(3-hydroxy-4-methoxybenzyl)-N-[2-(4-methoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2,2,2-Trifluoro-N-(3-hydroxy-4-methoxybenzyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
2,2,2-Trifluoro-N-(3-hydroxy-4-méthoxybenzyl)-N-[2-(4-méthoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2,2,2-trifluoro-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
2,2,2-trifluoro-N-(3-hydroxy-4-methoxybenzyl)-N-(2-(4-methoxyphenyl)ethyl)acetamide
2,2,2-trifluoro-N-(3-hydroxy-4-methoxybenzyl)-N-(2-(4-methoxyphenyl)ethyl)acetamide (en)
2,2,2-trifluoro-N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
681474-85-1 [RN]
AC1MBKFV
AGN-PC-0KKIIR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03847229 [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: 541.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 281.1±30.1 °C
    Index of Refraction: 1.537
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 358.77
    ACD/KOC (pH 5.5): 2346.04
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 356.35
    ACD/KOC (pH 7.4): 2330.20
    Polar Surface Area: 59 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 299.7±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-010  (Modified Grain method)
    Subcooled liquid VP: 4.85E-008 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):  1.813
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.318E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -13.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6891
   Biowin2 (Non-Linear Model)     :   0.6385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6501  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2253
 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):  6.47E-006 Pa (4.85E-008 mm Hg)
  Log Koa (Koawin est  ): 17.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.464 
       Octanol/air (Koa) model:  3.56E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.3204 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.126E+005
      Log Koc:  5.052 

 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 = 2.303 (BCF = 200.7)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.555E+011  hours   (3.565E+010 days)
    Half-Life from Model Lake : 9.333E+012  hours   (3.889E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       5.57e-008       2.35         1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 8.03e+003 hr

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