ChemSpider 2D Image | 5-Nitro-1H-imidazole-4-thiol | C3H3N3O2S

5-Nitro-1H-imidazole-4-thiol

  • Molecular FormulaC3H3N3O2S
  • Average mass145.140 Da
  • Monoisotopic mass144.994598 Da
  • ChemSpider ID3869116

More details:

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

1H-Imidazole-4-thiol, 5-nitro- [ACD/Index Name]
5-Nitro-1H-imidazol-4-thiol [German] [ACD/IUPAC Name]
5-Nitro-1H-imidazole-4-thiol [ACD/IUPAC Name]
5-Nitro-1H-imidazole-4-thiol [French] [ACD/IUPAC Name]
4-(Hydroxy(oxido)amino)-5-mercapto-1H-imidazole
4-mercapto-5-nitroimidazole
5-mercapto-4-nitroimidazole
6963-64-0 [RN]

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

AIDS124827 [DBID]
AIDS-124827 [DBID]
NSC 54256 [DBID]
NSC54256 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 474.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 240.6±24.6 °C
Index of Refraction: 1.713
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.10
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 92.6±3.0 dyne/cm
Molar Volume: 85.4±3.0 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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-006  (Modified Grain method)
    Subcooled liquid VP: 9.18E-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):  1.06e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.674E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3734
   Biowin2 (Non-Linear Model)     :   0.1735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7088  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1010
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5266
 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):  0.0122 Pa (9.18E-005 mm Hg)
  Log Koa (Koawin est  ): 7.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  1.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00878 
       Mackay model           :  0.0192 
       Octanol/air (Koa) model:  0.00124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4274 E-12 cm3/molecule-sec
      Half-Life =     4.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.54
      Log Koc:  1.268 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.898E+005  hours   (2.041E+004 days)
    Half-Life from Model Lake : 5.344E+006  hours   (2.227E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0197          106          1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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