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ChemSpider 2D Image | (E)-Nitrofurazone | C6H6N4O4

(E)-Nitrofurazone

  • Molecular FormulaC6H6N4O4
  • Average mass198.136 Da
  • Monoisotopic mass198.038910 Da
  • ChemSpider ID4566720
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

(E)-Nitrofurazone
Furacin [Trade name]
(2E)-2-[(5-Nitro-2-furyl)methylen]hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-[(5-Nitro-2-furyl)methylene]hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-[(5-Nitro-2-furyl)méthylène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
(5-nitro-2-furfurylideneamino)urea
1347298
200-835-2 [EINECS]
2-Furaldehyde, 5-nitro-, semicarbazone
4160
More...

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

MFCD00003225 [DBID]
46208_RIEDEL [DBID]
73340_FLUKA [DBID]
A0658/0030595 [DBID]
AI3-17333 [DBID]
AIDS013418 [DBID]
AIDS-013418 [DBID]
BRN 0086403 [DBID]
C08042 [DBID]
CCRIS 1195 [DBID]
More...

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 43.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.85
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.83
Polar Surface Area: 126 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 81.1±7.0 dyne/cm
Molar Volume: 116.0±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) =  0.23
    Log Kow (Exper. database match) =  0.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-007  (Modified Grain method)
    MP  (exp database):  238 dec deg C
    Subcooled liquid VP: 6.89E-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):  567.7
       log Kow used: 0.23 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  210 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87204 mg/L
    Wat Sol (Exper. database match) =  210.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (exp database)
  Log Kaw used:  -10.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3482
   Biowin2 (Non-Linear Model)     :   0.0900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0582
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4642
 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):  0.00919 Pa (6.89E-005 mm Hg)
  Log Koa (Koawin est  ): 11.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  0.0329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  0.725 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9487 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.048 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.7
      Log Koc:  2.575 

 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: 0.23 (expkow database)

 Volatilization from Water:
    Henry LC:  3.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.659E+009  hours   (1.108E+008 days)
    Half-Life from Model Lake :   2.9E+010  hours   (1.208E+009 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       5.03e-006       16.1         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr




                    

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