ChemSpider 2D Image | N-[4-({(2E)-2-[(5-Nitro-2-furyl)methylene]hydrazino}carbonyl)phenyl]cyclohexanecarboxamide | C19H20N4O5

N-[4-({(2E)-2-[(5-Nitro-2-furyl)methylene]hydrazino}carbonyl)phenyl]cyclohexanecarboxamide

  • Molecular FormulaC19H20N4O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268144

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, 2-[(1E)-(5-nitro-2-furanyl)methylene]hydrazide [ACD/Index Name]
N-[4-({(2E)-2-[(5-Nitro-2-furyl)methylen]hydrazino}carbonyl)phenyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[4-({(2E)-2-[(5-Nitro-2-furyl)methylene]hydrazino}carbonyl)phenyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[4-({(2E)-2-[(5-Nitro-2-furyl)méthylène]hydrazino}carbonyl)phényl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
4-(cyclohexanecarbonylamino)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
444651-49-4 [RN]
benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, [(1E)-(5-nitro-2-furanyl)methylene]hydrazide
benzoic acid, 4-[(cyclohexylcarbonyl)amino]-, [(5-nitro-2-furanyl)methylene]hydrazide
Cyclohexanecarboxylic acid [4-(5-nitro-furan-2-ylmethylene-hydrazinocarbonyl)-phenyl]-amide
MFCD03306090
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41006897 [DBID]

    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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-014  (Modified Grain method)
    Subcooled liquid VP: 1.63E-011 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):  2.167
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.492E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -12.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4697
   Biowin2 (Non-Linear Model)     :   0.0939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1259  (months      )
   Biowin4 (Primary Survey Model) :   3.3902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3418
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0460
 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):  2.17E-009 Pa (1.63E-011 mm Hg)
  Log Koa (Koawin est  ): 15.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+003 
       Octanol/air (Koa) model:  2.11E+003 
   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 =  46.1687 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.482E+004
      Log Koc:  4.395 

 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 = 1.876 (BCF = 75.09)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+011  hours   (7.702E+009 days)
    Half-Life from Model Lake : 2.016E+012  hours   (8.402E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.00305         5.56         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.555           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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