ChemSpider 2D Image | N'-{(E)-[4-(Trifluoromethyl)phenyl]methylene}-2-furohydrazide | C13H9F3N2O2

N'-{(E)-[4-(Trifluoromethyl)phenyl]methylene}-2-furohydrazide

  • Molecular FormulaC13H9F3N2O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270847

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Furancarboxylic acid, 2-[(1E)-[4-(trifluoromethyl)phenyl]methylene]hydrazide [ACD/Index Name]
N'-{(E)-[4-(Trifluormethyl)phenyl]methylen}-2-furohydrazid [German] [ACD/IUPAC Name]
N'-{(E)-[4-(Trifluoromethyl)phenyl]methylene}-2-furohydrazide [ACD/IUPAC Name]
N'-{(E)-[4-(Trifluorométhyl)phényl]méthylène}-2-furohydrazide [French] [ACD/IUPAC Name]
315213-97-9 [RN]
C13H9F3N2O2
N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]furan-2-carboxamide
N-[[4-(TRIFLUOROMETHYL)PHENYL]METHYLIDENEAMINO]FURAN-2-CARBOXAMIDE
N-{(1E)-2-[4-(trifluoromethyl)phenyl]-1-azavinyl}-2-furylcarboxamide
N'-{(E)-[4-(trifluoromethyl)phenyl]methylidene}furan-2-carbohydrazide

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-007  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  55.5
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.721E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0928
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0625  (months      )
   Biowin4 (Primary Survey Model) :   3.1662  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0276
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2012
 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):  0.00192 Pa (1.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00156 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0534 
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  0.079 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7892 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.86E+004
      Log Koc:  4.456 

 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 = 1.507 (BCF = 32.13)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.37E+005  hours   (9875 days)
    Half-Life from Model Lake : 2.586E+006  hours   (1.077E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0205          6.45         1000       
   Water     12              1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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