ChemSpider 2D Image | (E)-Furazolidone | C8H7N3O5

(E)-Furazolidone

  • Molecular FormulaC8H7N3O5
  • Average mass225.158 Da
  • Monoisotopic mass225.038574 Da
  • ChemSpider ID4481255
  • Double-bond stereo - Double-bond stereo


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

(E)-Furazolidone
273
2-Oxazolidinone, 3-[[(1E)-(5-nitro-2-furanyl)methylene]amino]- [ACD/Index Name]
3-[(5-Nitrofurfurylidene)amino]-2-oxazolidinone
3-[(5-Nitrofurfurylidene)amino]-2-oxazolidone
3-[[(5-Nitro-2-furanyl)methylene]amino]-2-oxazolidinone
3-{(E)-[(5-Nitro-2-furyl)methylen]amino}-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
3-{(E)-[(5-Nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one [ACD/IUPAC Name]
3-{(E)-[(5-Nitro-2-furyl)méthylène]amino}-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
3-{[(E)-(5-Nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46297_RIEDEL [DBID]
AI3-50103 [DBID]
AIDS007316 [DBID]
AIDS-007316 [DBID]
C07999 [DBID]
CCRIS 1540 [DBID]
D00830 [DBID]
F9505_SIGMA [DBID]
HSDB 7036 [DBID]
NF 180 [DBID] [NF]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 353.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.5±30.7 °C
Index of Refraction: 1.670
Molar Refractivity: 50.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.96
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.96
Polar Surface Area: 101 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 73.6±7.0 dyne/cm
Molar Volume: 135.6±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) =  1.02
    Log Kow (Exper. database match) =  -0.04
       Exper. Ref:  Debnath,AK et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-007  (Modified Grain method)
    MP  (exp database):  255 deg C
    Subcooled liquid VP: 3.31E-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):  697.4
       log Kow used: -0.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  40 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996); pH 6

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5231 mg/L
    Wat Sol (Exper. database match) =  40.00
       Exper. Ref:  MERCK INDEX (1996); pH 6

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.376E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.04  (exp database)
  Log Kaw used:  -8.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3353
   Biowin2 (Non-Linear Model)     :   0.0631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5320  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0992
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2242
 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):  0.00441 Pa (3.31E-005 mm Hg)
  Log Koa (Koawin est  ): 8.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00068 
       Octanol/air (Koa) model:  0.000168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.024 
       Mackay model           :  0.0516 
       Octanol/air (Koa) model:  0.0133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6922 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.2
      Log Koc:  2.918 

 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: -0.04 (expkow database)

 Volatilization from Water:
    Henry LC:  3.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.695E+007  hours   (1.123E+006 days)
    Half-Life from Model Lake :  2.94E+008  hours   (1.225E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000777        9.99         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr




                    

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