ChemSpider 2D Image | NITROFURANTOIN | C8H6N4O5

NITROFURANTOIN

  • Molecular FormulaC8H6N4O5
  • Average mass238.157 Da
  • Monoisotopic mass238.033813 Da
  • ChemSpider ID5036498
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

1-[(5-nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione
1-{(E)-[(5-Nitro-2-furyl)methylen]amino}-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1-{(E)-[(5-Nitro-2-furyl)methylene]amino}-2,4-imidazolidinedione [ACD/IUPAC Name]
1-{(E)-[(5-Nitro-2-furyl)méthylène]amino}-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
1-{[(1E)-(5-Nitrofuran-2-yl)methyliden]amino}imidazolidin-2,4-dion
1-{[(1E)-(5-nitrofuran-2-yl)méthylidène]amino}imidazolidine-2,4-dione
1-{[(E)-(5-Nitro-2-furyl)methylene]amino}-2,4-imidazolidinedione
1-{[(E)-(5-Nitro-2-furyl)methylene]amino}imidazolidine-2,4-dione
1-{[(E)-(5-nitrofuran-2-yl)methylidene]amino}imidazolidine-2,4-dione
2,4-Imidazolidinedione, 1-[[(1E)-(5-nitro-2-furanyl)methylene]amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

927AH8112L [DBID]
AI3-26388 [DBID]
AIDS007942 [DBID]
AIDS-007942 [DBID]
CCRIS 1192 [DBID]
CCRIS 4693 [DBID]
D00439 [DBID]
DivK1c_000224 [DBID]
HSDB 3135 [DBID]
KBio1_000224 [DBID]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.745
Molar Refractivity: 53.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.82
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.56
Polar Surface Area: 121 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 89.6±7.0 dyne/cm
Molar Volume: 131.1±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) =  -0.17
    Log Kow (Exper. database match) =  -0.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-011  (Modified Grain method)
    MP  (exp database):  263 deg C
    Subcooled liquid VP: 2.74E-008 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):  1382
       log Kow used: -0.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  79.5 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  521.98 mg/L
    Wat Sol (Exper. database match) =  79.50
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (exp database)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3291
   Biowin2 (Non-Linear Model)     :   0.0531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1576
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3442
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 9.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7868 E-12 cm3/molecule-sec
      Half-Life =     0.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  262.4
      Log Koc:  2.419 

 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: -0.47 (expkow database)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.794E+008  hours   (2.831E+007 days)
    Half-Life from Model Lake : 7.411E+009  hours   (3.088E+008 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       0.00344         14.4         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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