ChemSpider 2D Image | 1-Methyl-4-nitro-5-thioimidazole | C4H5N3O2S

1-Methyl-4-nitro-5-thioimidazole

  • Molecular FormulaC4H5N3O2S
  • Average mass159.166 Da
  • Monoisotopic mass159.010239 Da
  • ChemSpider ID86503

More details:

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

1H-Imidazole-5-thiol, 1-methyl-4-nitro- [ACD/Index Name]
1-Methyl-4-nitro-1H-imidazol-5-thiol [German] [ACD/IUPAC Name]
1-Methyl-4-nitro-1H-imidazole-5-thiol [ACD/IUPAC Name]
1-Méthyl-4-nitro-1H-imidazole-5-thiol [French] [ACD/IUPAC Name]
1-Methyl-4-nitro-5-thioimidazole
6339-54-4 [RN]
1H-Imidazole-5-thiol, 1-methyl-4-nitro- (9CI)
1H-Imidazole-5-thiol,1-methyl-4-nitro-
3-methyl-5-nitro-4-imidazolethiol
3-methyl-5-nitroimidazole-4-thiol
More...

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

I6P7H2GT7J [DBID]
AIDS124549 [DBID]
AIDS-124549 [DBID]
CCRIS 3710 [DBID]
NSC 38074 [DBID]
NSC38074 [DBID]
UNII:I6P7H2GT7J [DBID]
UNII-I6P7H2GT7J [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 391.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 190.4±23.7 °C
Index of Refraction: 1.719
Molar Refractivity: 38.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.43
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 102 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 96.9±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000438 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):  3133
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7168.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.178E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -5.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3667
   Biowin2 (Non-Linear Model)     :   0.1468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0597
   Biowin6 (MITI Non-Linear Model):   0.0130
 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):  0.0584 Pa (0.000438 mm Hg)
  Log Koa (Koawin est  ): 7.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-005 
       Octanol/air (Koa) model:  2.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00185 
       Mackay model           :  0.00409 
       Octanol/air (Koa) model:  0.000207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5634 E-12 cm3/molecule-sec
      Half-Life =     4.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.65
      Log Koc:  1.486 

 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 = 0.159 (BCF = 1.443)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+004  hours   (1006 days)
    Half-Life from Model Lake : 2.634E+005  hours   (1.098E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.36            100          1000       
   Water     40.1            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


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