ChemSpider 2D Image | nitrefazole | C10H8N4O4

nitrefazole

  • Molecular FormulaC10H8N4O4
  • Average mass248.195 Da
  • Monoisotopic mass248.054550 Da
  • ChemSpider ID64912

More details:






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

1-(4-Nitrophenyl)-2-methyl-4-nitroimidazole
1H-Imidazole, 2-methyl-4-nitro-1-(4-nitrophenyl)- [ACD/Index Name]
21721-92-6 [RN]
244-542-8 [EINECS]
2-Methyl-4-nitro-1-(4-nitrophenyl)-1H-imidazol [German] [ACD/IUPAC Name]
2-Methyl-4-nitro-1-(4-nitrophenyl)-1H-imidazole [ACD/IUPAC Name]
2-Méthyl-4-nitro-1-(4-nitrophényl)-1H-imidazole [French] [ACD/IUPAC Name]
nitrefazol [Spanish] [INN]
nitrefazole [BAN] [INN]
nitréfazole [French] [INN]
More...

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

5031 [DBID]
AIDS120480 [DBID]
AIDS-120480 [DBID]
BRN 0546441 [DBID]
BT-985 [DBID]
EMD 15700 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 484.9±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 247.1±30.4 °C
Index of Refraction: 1.687
Molar Refractivity: 61.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.32
ACD/KOC (pH 5.5): 172.05
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.32
ACD/KOC (pH 7.4): 172.05
Polar Surface Area: 109 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 69.8±7.0 dyne/cm
Molar Volume: 162.0±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-016  (Modified Grain method)
    Subcooled liquid VP: 1.86E-013 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):  1.429e+004
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  492.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -20.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3785
   Biowin2 (Non-Linear Model)     :   0.0786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1436
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6646
 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):  2.48E-011 Pa (1.86E-013 mm Hg)
  Log Koa (Koawin est  ): 20.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+005 
       Octanol/air (Koa) model:  5.83E+007 
   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 =   9.9944 E-12 cm3/molecule-sec
      Half-Life =     1.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  578
      Log Koc:  2.762 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+019  hours   (5.934E+017 days)
    Half-Life from Model Lake : 1.554E+020  hours   (6.473E+018 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       7.59e-009       25.7         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr




                    

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