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Search term: MDJFHRLTPRPZLY-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Nimorazole | C9H14N4O3


  • Molecular FormulaC9H14N4O3
  • Average mass226.232 Da
  • Monoisotopic mass226.106583 Da
  • ChemSpider ID21533

More details:

Featured data source

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

229-394-4 [EINECS]
4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholin [German] [ACD/IUPAC Name]
4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine [ACD/IUPAC Name]
4-[2-(5-Nitro-1H-imidazol-1-yl)éthyl]morpholine [French] [ACD/IUPAC Name]
6506-37-2 [RN]
Morpholine, 4-(2-(5-nitro-1H-imidazol-1-yl)ethyl)-
Morpholine, 4-[2- (5-nitro-1H-imidazol-1-yl)ethyl]-
Morpholine, 4-[2- (5-nitroimidazol-1-yl)ethyl]-

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

BRN 0533758 [DBID]
K 1900 [DBID]
K-1900 [DBID]
NSC 107524 [DBID]
NSC107524 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1887 (estimated with error: 89) NIST Spectra mainlib_120849
      1872 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 6506372; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1803 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 6506372; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 443.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.7±25.9 °C
Index of Refraction: 1.637
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.73
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.14
Polar Surface Area: 76 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 61.8±7.0 dyne/cm
Molar Volume: 158.7±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) =  -0.27
    Log Kow (Exper. database match) =  0.07
       Exper. Ref:  Guerra,MC et al. (1981)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-006  (Modified Grain method)
    MP  (exp database):  110-111 deg C
    Subcooled liquid VP: 1.87E-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):  1.153e+005
       log Kow used: 0.07 (expkow database)
       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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.048E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (exp database)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2178
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0377
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3290
 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):  0.00249 Pa (1.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.00493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0416 
       Mackay model           :  0.0878 
       Octanol/air (Koa) model:  0.283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.1511 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.25
      Log Koc:  1.522 

 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: 0.07 (expkow database)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.158E+008  hours   (2.566E+007 days)
    Half-Life from Model Lake : 6.718E+009  hours   (2.799E+008 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       2.02e-005       1.63         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr


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