ChemSpider 2D Image | Carnidazole | C8H12N4O3S

Carnidazole

  • Molecular FormulaC8H12N4O3S
  • Average mass244.271 Da
  • Monoisotopic mass244.063004 Da
  • ChemSpider ID2297829

More details:



Featured data source



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

[2-(2-Méthyl-5-nitro-1H-imidazol-1-yl)éthyl]carbamothioate de O-méthyle [French] [ACD/IUPAC Name]
[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]carbamothioic Acid O-Methyl Ester
255-663-0 [EINECS]
3625
42116-76-7 [RN]
Carbamothioic acid, N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]-, O-methyl ester [ACD/Index Name]
Carnidazol [Spanish] [INN]
carnidazole [French] [INN]
Carnidazolum [Latin] [INN]
More...

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

BRN 0620260 [DBID]
D03408 [DBID]
ME 108 [DBID]
NSC 293873 [DBID]
NSC293873 [DBID]
R 25831 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 422.8±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.5±30.4 °C
Index of Refraction: 1.627
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.40
ACD/KOC (pH 5.5): 100.48
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.40
ACD/KOC (pH 7.4): 100.58
Polar Surface Area: 117 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 172.0±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) =  1.16
    Log Kow (Exper. database match) =  1.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-007  (Modified Grain method)
    MP  (exp database):  142.4 dec deg C
    Subcooled liquid VP: 4.72E-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):  1080
       log Kow used: 1.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  410.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.136E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (exp database)
  Log Kaw used:  -9.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4604
   Biowin2 (Non-Linear Model)     :   0.2007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0967
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1272
 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):  0.000629 Pa (4.72E-006 mm Hg)
  Log Koa (Koawin est  ): 10.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00477 
       Octanol/air (Koa) model:  0.00541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.276 
       Octanol/air (Koa) model:  0.302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.6545 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.185 (BCF = 1.533)
       log Kow used: 1.15 (expkow database)

 Volatilization from Water:
    Henry LC:  1.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.828E+007  hours   (2.428E+006 days)
    Half-Life from Model Lake : 6.358E+008  hours   (2.649E+007 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       0.000218        3.22         1000       
   Water     38.8            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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