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ChemSpider 2D Image | Secnidazole | C7H11N3O3

Secnidazole

  • Molecular FormulaC7H11N3O3
  • Average mass185.180 Da
  • Monoisotopic mass185.080048 Da
  • ChemSpider ID64839

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Featured data source



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

1-(2-Hydroxypropyl)-2-methyl-5-nitroimidazole
1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-2-propanol [ACD/IUPAC Name]
1-(2-Methyl-5-nitro-1H-imidazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
1-(2-Méthyl-5-nitro-1H-imidazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
1-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol
1-(2-Methyl-5-nitroimidazol-1-yl)-2-propanol
1H-Imidazole-1-ethanol, α,2-dimethyl-5-nitro- [ACD/Index Name]
222-134-0 [EINECS]
a,2-Dimethyl-5-nitro-1H-imidazole-1-ethanol
flagentyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

KBio3_002874 [DBID]
MLS000559043 [DBID]
PM 185184 [DBID]
PM-185184 [DBID]
RP 14539 [DBID]
RP-14539 [DBID]
SMR000149359 [DBID]
SPBio_000125 [DBID]
Spectrum2_000033 [DBID]
Spectrum3_001956 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 396.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 193.4±22.3 °C
Index of Refraction: 1.598
Molar Refractivity: 45.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.94
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.99
Polar Surface Area: 84 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 133.1±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) =  0.41
    Log Kow (Exper. database match) =  0.22
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.99E-007  (Modified Grain method)
    MP  (exp database):  76 deg C
    Subcooled liquid VP: 3.04E-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):  1.373e+004
       log Kow used: 0.22 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.726e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (exp database)
  Log Kaw used:  -9.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5677
   Biowin2 (Non-Linear Model)     :   0.3930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1836
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0681
 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):  0.000405 Pa (3.04E-006 mm Hg)
  Log Koa (Koawin est  ): 9.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0074 
       Octanol/air (Koa) model:  0.000443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.372 
       Octanol/air (Koa) model:  0.0342 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7998 E-12 cm3/molecule-sec
      Half-Life =     0.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (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: 0.22 (expkow database)

 Volatilization from Water:
    Henry LC:  2.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.541E+007  hours   (1.475E+006 days)
    Half-Life from Model Lake : 3.863E+008  hours   (1.61E+007 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       0.000338        18.6         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr




                    

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