ChemSpider 2D Image | Morinidazole | C11H18N4O4

Morinidazole

  • Molecular FormulaC11H18N4O4
  • Average mass270.285 Da
  • Monoisotopic mass270.132813 Da
  • ChemSpider ID9819465

More details:

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

1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-3-(4-morpholinyl)-2-propanol [ACD/IUPAC Name]
1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-3-(4-morpholinyl)-2-propanol [German] [ACD/IUPAC Name]
1-(2-Méthyl-5-nitro-1H-imidazol-1-yl)-3-(4-morpholinyl)-2-propanol [French] [ACD/IUPAC Name]
4-Morpholineethanol, α-[(2-methyl-5-nitro-1H-imidazol-1-yl)methyl]- [ACD/Index Name]
92478-27-8 [RN]
Morinidazole
?-?[(2-?methyl-?5-?nitro-?1H-?imidazol-?1-?yl)?methyl]?-4-?Morpholineethanol
1-(2-methyl-5-nitro-1H-imidazol-1-yl)-3-(morpholin-4-yl)propan-2-ol
1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-3-morpholinopropan-2-ol
1-(2-methyl-5-nitroimidazol-1-yl)-3-morpholin-4-ylpropan-2-ol
More...

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

TUPWG40JAL [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Antibacterial MedChem Express HY-15781
      Anti-infection MedChem Express HY-15781
      Anti-infection; MedChem Express HY-15781
      Morinidazole is a novel 5-nitroimidazole antimicrobial drug that undergoes extensive metabolism in humans via N+-glucuronidation and sulfation, for the treatment of bacterial infections including appe ndicitis and pelvic inflammatory disease (PID) caused by anaerobic bacteria. MedChem Express http://www.medchemexpress.com/HG-9-91-01.html
      Morinidazole is a novel 5-nitroimidazole antimicrobial drug that undergoes extensive metabolism in humans via N+-glucuronidation and sulfation, for the treatment of bacterial infections including appendicitis and pelvic inflammatory disease (PID) caused by anaerobic bacteria. MedChem Express HY-15781

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

Density: 1.4±0.1 g/cm3
Boiling Point: 521.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 269.2±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 66.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.58
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.61
Polar Surface Area: 96 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 187.3±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-010  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  3.406e+005
       log Kow used: -0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.433E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -14.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0254
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0250
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6384
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0565 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (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 = 0.500 (BCF = 3.162)
       log Kow used: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+013  hours   (5.25E+011 days)
    Half-Life from Model Lake : 1.374E+014  hours   (5.727E+012 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       1.09e-007       1.54         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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