ChemSpider 2D Image | 2-Oxazolidinone, 3-(((4-hydroxy-5-nitro-2-furanyl)methylene)amino)- | C8H7N3O6

2-Oxazolidinone, 3-(((4-hydroxy-5-nitro-2-furanyl)methylene)amino)-

  • Molecular FormulaC8H7N3O6
  • Average mass241.158 Da
  • Monoisotopic mass241.033478 Da
  • ChemSpider ID7842620

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Oxazolidinone, 3-(((4-hydroxy-5-nitro-2-furanyl)methylene)amino)-
2-Oxazolidinone, 3-[[(1E)-(4-hydroxy-5-nitro-2-furanyl)methylene]amino]- [ACD/Index Name]
3-{(E)-[(4-Hydroxy-5-nitro-2-furyl)methylen]amino}-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
3-{(E)-[(4-Hydroxy-5-nitro-2-furyl)methylene]amino}-1,3-oxazolidin-2-one [ACD/IUPAC Name]
3-{(E)-[(4-Hydroxy-5-nitro-2-furyl)méthylène]amino}-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
4-Hydroxyfurazolidone
58928-43-1 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 379.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 183.5±30.7 °C
Index of Refraction: 1.702
Molar Refractivity: 51.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.38
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.77
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 84.4±7.0 dyne/cm
Molar Volume: 132.9±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) =  0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.54E-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):  3749
       log Kow used: 0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5926e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.531E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.54  (KowWin est)
  Log Kaw used:  -12.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4435
   Biowin2 (Non-Linear Model)     :   0.1176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0908
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4004
 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):  0.000127 Pa (9.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0236 
       Octanol/air (Koa) model:  6.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.46 
       Mackay model           :  0.654 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.8235 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1369
      Log Koc:  3.136 

 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: 0.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.682E+011  hours   (1.118E+010 days)
    Half-Life from Model Lake : 2.926E+012  hours   (1.219E+011 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       9.65e-008       1.2          1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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