ChemSpider 2D Image | Nifursol | C12H7N5O9

Nifursol

  • Molecular FormulaC12H7N5O9
  • Average mass365.212 Da
  • Monoisotopic mass365.024384 Da
  • ChemSpider ID7844794

  • Double-bond stereo - Double-bond stereo

More details:

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

16915-70-1 [RN]
2-hydroxy-3,5-dinitro-N'-[(5-nitrofuran-2-yl)methylidene]benzohydrazide
2-Hydroxy-3,5-dinitro-N'-[(E)-(5-nitro-2-furyl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
2-Hydroxy-3,5-dinitro-N'-[(E)-(5-nitro-2-furyl)methylene]benzohydrazide [ACD/IUPAC Name]
2-Hydroxy-3,5-dinitro-N'-[(E)-(5-nitro-2-furyl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
2-hydroxy-3,5-dinitro-N'-[(E)-(5-nitrofuran-2-yl)methylidene]benzohydrazide
Benzoic acid, 2-hydroxy-3,5-dinitro-, 2-[(1E)-(5-nitro-2-furanyl)methylene]hydrazide [ACD/Index Name]
Nifursol
[16915-70-1] [RN]
1246833-64-6 [RN]
More...

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

2511 [DBID]
TG99GOU55Z [DBID]
NSC 85433 [DBID]
UNII:TG99GOU55Z [DBID]
UNII-TG99GOU55Z [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.742
    Molar Refractivity: 78.9±0.5 cm3
    #H bond acceptors: 14
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.50
    ACD/LogD (pH 7.4): -0.33
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 212 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 98.0±7.0 dyne/cm
    Molar Volume: 195.3±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-014  (Modified Grain method)
    Subcooled liquid VP: 1.22E-011 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):  38.29
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.870E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2256
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9397  (months      )
   Biowin4 (Primary Survey Model) :   3.0354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8498
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0740
 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):  1.63E-009 Pa (1.22E-011 mm Hg)
  Log Koa (Koawin est  ): 14.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+003 
       Octanol/air (Koa) model:  150 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5930 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.551 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    :  4.442E+004
      Log Koc:  4.648 

 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 = 1.208 (BCF = 16.16)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.247E+010  hours   (3.853E+009 days)
    Half-Life from Model Lake : 1.009E+012  hours   (4.203E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.00851         13.1         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


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