ChemSpider 2D Image | N'~1~,N'~5~-Bis[(E)-2-furylmethylene]pentanedihydrazide | C15H16N4O4

N'1,N'5-Bis[(E)-2-furylmethylene]pentanedihydrazide

  • Molecular FormulaC15H16N4O4
  • Average mass316.312 Da
  • Monoisotopic mass316.117157 Da
  • ChemSpider ID7877838
  • Double-bond stereo - Double-bond stereo


More details:






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

N'1,N'5-Bis[(E)-2-furylmethylen]pentandihydrazid [German] [ACD/IUPAC Name]
N'1,N'5-Bis[(E)-2-furylmethylene]pentanedihydrazide [ACD/IUPAC Name]
N'1,N'5-Bis[(E)-2-furylméthylène]pentanedihydrazide [French] [ACD/IUPAC Name]
Pentanedioic acid, bis[2-[(1E)-2-furanylmethylene]hydrazide] [ACD/Index Name]
MVYPAPZFUMEYQJ-OTYYAQKOSA-N
N'1,N'5-bis[(1E)-2-furylmethylene]pentanedihydrazide
N'1,N'5-bis[(E)-furan-2-ylmethylidene]pentanedihydrazide
Pentadioic acid, dihydrazide, N2,N2'-bis(2-furfurylideno)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 83.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.83
ACD/KOC (pH 5.5): 151.89
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.83
ACD/KOC (pH 7.4): 151.89
Polar Surface Area: 109 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 243.5±7.0 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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-011  (Modified Grain method)
    Subcooled liquid VP: 3.02E-009 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):  2737
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.859E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -11.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5970
   Biowin2 (Non-Linear Model)     :   0.1850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0509
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4076
 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):  4.03E-007 Pa (3.02E-009 mm Hg)
  Log Koa (Koawin est  ): 11.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4156 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.463E+004
      Log Koc:  4.976 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.733E+009  hours   (1.972E+008 days)
    Half-Life from Model Lake : 5.163E+010  hours   (2.151E+009 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       0.00131         1.21         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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