ChemSpider 2D Image | Nifurtoinol | C9H8N4O6

Nifurtoinol

  • Molecular FormulaC9H8N4O6
  • Average mass268.183 Da
  • Monoisotopic mass268.044373 Da
  • ChemSpider ID7845528
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

1-[(5-Nitrofurfurylidene)amino]-3-(hydroxymethyl)hydantoin
2,4-Imidazolidinedione, 3-(hydroxymethyl)-1-[[(1E)-(5-nitro-2-furanyl)methylene]amino]- [ACD/Index Name]
3-(Hydroxymethyl)-1-[(5-nitrofurfurylidene)amino]hydantoin
3-(Hydroxymethyl)-1-[[(5-nitro-2-furanyl)methylene]amino]-2,4-imidazolidinedione
3-(Hydroxymethyl)-1-{(E)-[(5-nitro-2-furyl)methylen]amino}-2,4-imidazolidindion [German] [ACD/IUPAC Name]
3-(Hydroxymethyl)-1-{(E)-[(5-nitro-2-furyl)methylene]amino}-2,4-imidazolidinedione [ACD/IUPAC Name]
3-(Hydroxyméthyl)-1-{(E)-[(5-nitro-2-furyl)méthylène]amino}-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
3997
Hydroxymethylnitrofurantoin
Nifurtoinol [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

980688H13O [DBID]
BRN 0897492 [DBID]
UNII:980688H13O [DBID]
UNII-980688H13O [DBID]
  • Miscellaneous
    • Chemical Class:

      An imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group and at position 3 by a hydroxymethyl group. ChEBI CHEBI:88255

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

Density: 1.8±0.1 g/cm3
Boiling Point: 447.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 224.6±31.5 °C
Index of Refraction: 1.720
Molar Refractivity: 59.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.03
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.41
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.41
Polar Surface Area: 132 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 88.6±7.0 dyne/cm
Molar Volume: 150.6±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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-012  (Modified Grain method)
    Subcooled liquid VP: 3.55E-010 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):  6105
       log Kow used: -1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11051 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -13.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4736
   Biowin2 (Non-Linear Model)     :   0.1006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5969  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0363
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5030
 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):  4.73E-008 Pa (3.55E-010 mm Hg)
  Log Koa (Koawin est  ): 11.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.4 
       Octanol/air (Koa) model:  0.107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3297 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.097 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    :  19.45
      Log Koc:  1.289 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.48E+011  hours   (1.867E+010 days)
    Half-Life from Model Lake : 4.888E+012  hours   (2.037E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000103        8.19         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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