ChemSpider 2D Image | N'~1~,N'~5~-Bis(2-methyl-3-furoyl)pentanedihydrazide | C17H20N4O6

N'1,N'5-Bis(2-methyl-3-furoyl)pentanedihydrazide

  • Molecular FormulaC17H20N4O6
  • Average mass376.364 Da
  • Monoisotopic mass376.138275 Da
  • ChemSpider ID1403904

More details:






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

N'1,N'5-Bis(2-methyl-3-furoyl)pentandihydrazid [German] [ACD/IUPAC Name]
N'1,N'5-Bis(2-methyl-3-furoyl)pentanedihydrazide [ACD/IUPAC Name]
N'1,N'5-Bis(2-méthyl-3-furoyl)pentanedihydrazide [French] [ACD/IUPAC Name]
Pentanedioic acid, bis[2-[(2-methyl-3-furanyl)carbonyl]hydrazide] [ACD/Index Name]
1-N',5-N'-bis(2-methylfuran-3-carbonyl)pentanedihydrazide
2-methyl-N'-{5-[2-(2-methyl-3-furoyl)hydrazino]-5-oxopentanoyl}-3-furohydrazide
356561-68-7 [RN]
AC1LWZCJ
AGN-PC-0K95EM
AKOS000491851
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40718895 [DBID]
ZINC02134193 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 743.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.4±3.0 kJ/mol
    Flash Point: 403.5±32.9 °C
    Index of Refraction: 1.554
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 0.50
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.40
    ACD/LogD (pH 7.4): -0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 19.36
    Polar Surface Area: 143 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 290.6±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) =  0.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  719.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  315.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.69E-017  (Modified Grain method)
        Subcooled liquid VP: 4.93E-014 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):  1270
           log Kow used: 0.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.13E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.049E-020 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.62  (KowWin est)
      Log Kaw used:  -20.773  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.393
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6777
       Biowin2 (Non-Linear Model)     :   0.2348
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2177  (months      )
       Biowin4 (Primary Survey Model) :   3.1677  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.5165
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2112
     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):  6.57E-012 Pa (4.93E-014 mm Hg)
      Log Koa (Koawin est  ): 21.393
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.56E+005 
           Octanol/air (Koa) model:  6.07E+008 
       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 = 118.1538 E-12 cm3/molecule-sec
          Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.086 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    :  2815
          Log Koc:  3.449 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.13E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.75E+019  hours   (1.146E+018 days)
        Half-Life from Model Lake :     3E+020  hours   (1.25E+019 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       2.08e-008       2.17         1000       
       Water     46.6            1.44e+003    1000       
       Soil      53.3            2.88e+003    1000       
       Sediment  0.0944          1.3e+004     0          
         Persistence Time: 1.22e+003 hr
    
    
    
    
                        

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