ChemSpider 2D Image | 2-[4-(Trifluoromethoxy)phenoxy]acetohydrazide | C9H9F3N2O3

2-[4-(Trifluoromethoxy)phenoxy]acetohydrazide

  • Molecular FormulaC9H9F3N2O3
  • Average mass250.175 Da
  • Monoisotopic mass250.056534 Da
  • ChemSpider ID2057590

More details:

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

175204-36-1 [RN]
2-[4-(Trifluormethoxy)phenoxy]acetohydrazid [German] [ACD/IUPAC Name]
2-[4-(Trifluoromethoxy)phenoxy]acetic acid hydrazide
2-[4-(Trifluoromethoxy)phenoxy]acetohydrazide [ACD/IUPAC Name]
2-[4-(Trifluorométhoxy)phénoxy]acétohydrazide [French] [ACD/IUPAC Name]
2-[4-(trifluoromethoxy)phenoxy]ethanohydrazide
4-(Trifluoromethoxy)phenoxyacetic acid hydrazide
Acetic acid, 2-[4-(trifluoromethoxy)phenoxy]-, hydrazide [ACD/Index Name]
[175204-36-1] [RN]
2-(4-(Trifluoromethoxy)phenoxy)acetohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_005887 [DBID]
ZINC00074406 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 379.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 183.1±27.9 °C
    Index of Refraction: 1.488
    Molar Refractivity: 51.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.54
    ACD/KOC (pH 5.5): 47.40
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.54
    ACD/KOC (pH 7.4): 47.47
    Polar Surface Area: 74 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 179.9±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-006  (Modified Grain method)
    Subcooled liquid VP: 6.05E-005 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):  2020
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6066e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.861E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -10.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3718
   Biowin2 (Non-Linear Model)     :   0.1523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0171  (months      )
   Biowin4 (Primary Survey Model) :   3.3666  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1198
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8364
 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):  0.00807 Pa (6.05E-005 mm Hg)
  Log Koa (Koawin est  ): 11.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000372 
       Octanol/air (Koa) model:  0.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8742 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  535.5
      Log Koc:  2.729 

 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 = 0.263 (BCF = 1.831)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+009  hours   (5.785E+007 days)
    Half-Life from Model Lake : 1.515E+010  hours   (6.311E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.76e-006       11.2         1000       
   Water     39.5            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.0907          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

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