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ChemSpider 2D Image | Tinidazole | C8H13N3O4S

Tinidazole

  • Molecular FormulaC8H13N3O4S
  • Average mass247.271 Da
  • Monoisotopic mass247.062683 Da
  • ChemSpider ID5279

More details:



Featured data source



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

1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazol [German] [ACD/IUPAC Name]
1-[2-(Ethylsulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole [ACD/IUPAC Name]
1-[2-(Éthylsulfonyl)éthyl]-2-méthyl-5-nitro-1H-imidazole [French] [ACD/IUPAC Name]
19387-91-8 [RN]
1H-Imidazole, 1-[2-(ethylsulfonyl)ethyl]-2-methyl-5-nitro- [ACD/Index Name]
243-014-4 [EINECS]
Ethyl[2-(2-methyl-5-nitro-1-imidazoIyl)ethyl]sulfone
Fasygin
Symplotan
TINDAMAX
More...

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

CHEBI:63627 [DBID]
AIDS007940 [DBID]
AIDS-007940 [DBID]
BAS 00604596 [DBID]
BRN 0618182 [DBID]
CCRIS 7621 [DBID]
CP 12574 [DBID]
D01426 [DBID]
DivK1c_006804 [DBID]
KBio1_001748 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2710 mg kg-1, IPR-RAT LD50 2720 mg kg-1, SCU-RAT LD50 3000 mg kg-1, IVN-RAT LD50 > 250 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 40 LKT Labs [T3454]
      332 312 302 351 LKT Labs [T3454]
      Carc., Xn LKT Labs [T3454]
      IRRITANT Matrix Scientific 099187
      Safety glasses, adequiate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Compound Source:

      synthetic Microsource [01502127]
    • Bio Activity:

      Antitrichomonal, antimicrobial agent; Zerenex Molecular [ZBioX-0426]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 528.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 273.4±24.6 °C
Index of Refraction: 1.599
Molar Refractivity: 58.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.79
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.80
Polar Surface Area: 106 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 172.4±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) =  0.01
    Log Kow (Exper. database match) =  -0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-007  (Modified Grain method)
    MP  (exp database):  127-128 deg C
    Subcooled liquid VP: 2.82E-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):  1.986e+004
       log Kow used: -0.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.423E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (exp database)
  Log Kaw used:  -8.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3795
   Biowin2 (Non-Linear Model)     :   0.0806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4083  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3141  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0127
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1532
 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):  0.000376 Pa (2.82E-006 mm Hg)
  Log Koa (Koawin est  ): 8.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00798 
       Octanol/air (Koa) model:  5.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.0041 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5541 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.45
      Log Koc:  1.952 

 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: -0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  5.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.767E+007  hours   (7.363E+005 days)
    Half-Life from Model Lake : 1.928E+008  hours   (8.032E+006 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       0.000807        11.9         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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