ChemSpider 2D Image | 1-Methyl-4-nitro-1H-imidazole-5-sulfonamide | C4H6N4O4S

1-Methyl-4-nitro-1H-imidazole-5-sulfonamide

  • Molecular FormulaC4H6N4O4S
  • Average mass206.180 Da
  • Monoisotopic mass206.010971 Da
  • ChemSpider ID86504

More details:

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

1H-Imidazole-5-sulfonamide, 1-methyl-4-nitro- [ACD/Index Name]
1-Methyl-4-nitro-1H-imidazol-5-sulfonamid [German] [ACD/IUPAC Name]
1-Methyl-4-nitro-1H-imidazole-5-sulfonamide [ACD/IUPAC Name]
1-Méthyl-4-nitro-1H-imidazole-5-sulfonamide [French] [ACD/IUPAC Name]
1H-Imidazole-5-sulfonamide (9CI), 1-methyl-4-nitro-
1-methyl-5-sulfonamide-4-nitroimidazole
5-Imidazolesulfonamide, 1-methyl-4-nitro-
6339-55-5 [RN]
64048-50-6 [RN]
Imidazole-5-sulfonamide (8CI), 1-methyl-4-nitro-
More...

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

NSC 38075 [DBID]
NSC38075 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 564.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.9±32.9 °C
Index of Refraction: 1.740
Molar Refractivity: 42.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.33
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.13
Polar Surface Area: 132 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 100.4±7.0 dyne/cm
Molar Volume: 105.5±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) =  -1.20
    Log Kow (Exper. database match) =  -0.74
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-007  (Modified Grain method)
    Subcooled liquid VP: 6.79E-006 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):  7.1e+004
       log Kow used: -0.74 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.839e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.788E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (exp database)
  Log Kaw used:  -8.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3444
   Biowin2 (Non-Linear Model)     :   0.0811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5740  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0802
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  0.000905 Pa (6.79E-006 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00331 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.107 
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  0.00351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0979 E-12 cm3/molecule-sec
      Half-Life =     9.742 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   116.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17
      Log Koc:  1.231 

 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: -0.74 (expkow database)

 Volatilization from Water:
    Henry LC:  2.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.39E+007  hours   (1.412E+006 days)
    Half-Life from Model Lake : 3.698E+008  hours   (1.541E+007 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       0.0004          234          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


Advertisement