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ChemSpider 2D Image | MFCD01912875 | C15H13ClN2O2

MFCD01912875

  • Molecular FormulaC15H13ClN2O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270725

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Furancarboxylic acid, 2-methyl-, 2-[(1E,2Z)-2-chloro-3-phenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
MFCD01912875
N'-[(1E,2Z)-2-Chlor-3-phenyl-2-propen-1-yliden]-2-methyl-3-furohydrazid [German] [ACD/IUPAC Name]
N'-[(1E,2Z)-2-Chloro-3-phenyl-2-propen-1-ylidene]-2-methyl-3-furohydrazide [ACD/IUPAC Name]
N'-[(1E,2Z)-2-Chloro-3-phényl-2-propén-1-ylidène]-2-méthyl-3-furohydrazide [French] [ACD/IUPAC Name]
N'-[(1E,2Z)-2-Chloro-3-phenylprop-2-en-1-ylidene]-2-methyl-3-furohydrazide
292612-06-7 [RN]
2-METHYL-FURAN-3-CARBOXYLIC ACID (2-CHLORO-3-PHENYL-ALLYLIDENE)-HYDRAZIDE
N-((3Z,1E)-3-chloro-4-phenyl-1-azabuta-1,3-dienyl)(2-methyl(3-furyl))carboxamide
N'-[(1E,2Z)-2-chloro-3-phenylprop-2-en-1-ylidene]-2-methylfuran-3-carbohydrazide
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    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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-008  (Modified Grain method)
    Subcooled liquid VP: 9.02E-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):  5.952
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.097 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.615E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -7.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6815
   Biowin2 (Non-Linear Model)     :   0.3617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0913
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2395
 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):  0.00012 Pa (9.02E-007 mm Hg)
  Log Koa (Koawin est  ): 11.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.9161 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.65E+004
      Log Koc:  4.562 

 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 = 2.347 (BCF = 222.6)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.605E+006  hours   (1.502E+005 days)
    Half-Life from Model Lake : 3.932E+007  hours   (1.638E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00417         2.82         1000       
   Water     11.2            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.41            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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