ChemSpider 2D Image | 2-(2-{2-[(4-Methoxyphenyl)acetyl]hydrazino}-2-oxoethoxy)-N-[3-(trifluoromethyl)phenyl]acetamide | C20H20F3N3O5

2-(2-{2-[(4-Methoxyphenyl)acetyl]hydrazino}-2-oxoethoxy)-N-[3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC20H20F3N3O5
  • Average mass439.385 Da
  • Monoisotopic mass439.135498 Da
  • ChemSpider ID3147426

More details:

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

2-(2-{2-[(4-Methoxyphenyl)acetyl]hydrazino}-2-oxoethoxy)-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2-{2-[(4-Methoxyphenyl)acetyl]hydrazino}-2-oxoethoxy)-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-{2-[2-(4-Méthoxyphényl)acétyl]hydrazino}-2-oxoéthoxy)-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-methoxy-, 2-[2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]amino]ethoxy]acetyl]hydrazide [ACD/Index Name]
2-({N`-[2-(4-METHOXYPHENYL)ACETYL]HYDRAZINECARBONYL}METHOXY)-N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE
2-(2-{2-[(4-methoxyphenyl)acetyl]hydrazinyl}-2-oxoethoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
2-(2-{N'-[2-(4-Methoxy-phenyl)-acetyl]-hydrazino}-2-oxo-ethoxy)-N-(3-trifluoromethyl-phenyl)-acetamide
2-[2-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
757213-82-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 684.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.4±3.0 kJ/mol
    Flash Point: 367.9±31.5 °C
    Index of Refraction: 1.554
    Molar Refractivity: 104.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.59
    ACD/KOC (pH 5.5): 324.11
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.56
    ACD/KOC (pH 7.4): 323.76
    Polar Surface Area: 106 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 45.0±3.0 dyne/cm
    Molar Volume: 325.0±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  68.4
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7557.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -16.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0673
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5194  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4833
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7238
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 18.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  5.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1539 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.306E+004
      Log Koc:  4.116 

 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 = 0.567 (BCF = 3.688)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.505E+015  hours   (1.044E+014 days)
    Half-Life from Model Lake : 2.732E+016  hours   (1.138E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       4.72e-006       6.73         1000       
   Water     33.3            4.32e+003    1000       
   Soil      66.6            8.64e+003    1000       
   Sediment  0.0961          3.89e+004    0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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