ChemSpider 2D Image | Ronidazole | C6H8N4O4

Ronidazole

  • Molecular FormulaC6H8N4O4
  • Average mass200.152 Da
  • Monoisotopic mass200.054550 Da
  • ChemSpider ID4915

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

(1-Methyl-5-nitro-1H-imidazol-2-yl)methyl carbamate [ACD/IUPAC Name]
(1-Methyl-5-nitro-1H-imidazol-2-yl)methylcarbamat [German] [ACD/IUPAC Name]
(1-Methyl-5-nitroimidazole-2-yl)methyl Carbamate
1H-Imidazole-2-methanol, 1-methyl-5-nitro-, carbamate (ester) [ACD/Index Name]
1-Methyl-2-[(carbamoyloxy)methyl]-5-nitroimidazole
1-Methyl-5-nitroimidazole-2-methanol Carbamate (Ester)
7681-76-7 [RN]
Carbamate de (1-méthyl-5-nitro-1H-imidazol-2-yl)méthyle [French] [ACD/IUPAC Name]
Carbamic Acid (1-Methyl-5-nitroimidazol-2-yl)methyl Ester
MCMN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-27430 [DBID]
AIDS039582 [DBID]
AIDS-039582 [DBID]
BRN 0886221 [DBID]
DivK1c_000927 [DBID]
KBio1_000927 [DBID]
KBio2_001627 [DBID]
KBio2_004195 [DBID]
KBio2_006763 [DBID]
KBio3_002481 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 502.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.6±24.6 °C
Index of Refraction: 1.651
Molar Refractivity: 44.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.07
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.07
Polar Surface Area: 116 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 73.5±7.0 dyne/cm
Molar Volume: 121.2±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) =  -0.37
    Log Kow (Exper. database match) =  -0.38
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    MP  (exp database):  168 deg C
    Subcooled liquid VP: 4.22E-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):  1840
       log Kow used: -0.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2900 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0537e+005 mg/L
    Wat Sol (Exper. database match) =  2900.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.018E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (exp database)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4268
   Biowin2 (Non-Linear Model)     :   0.2087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5406  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1615
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  0.00563 Pa (4.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000533 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0189 
       Mackay model           :  0.0409 
       Octanol/air (Koa) model:  0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1515 E-12 cm3/molecule-sec
      Half-Life =     0.959 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.41
      Log Koc:  1.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.367E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.345  years  
  Kb Half-Life at pH 7:      23.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.38 (expkow database)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.43E+009  hours   (1.846E+008 days)
    Half-Life from Model Lake : 4.832E+010  hours   (2.013E+009 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       2.72e-006       23           1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr




                    

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