ChemSpider 2D Image | 3a,4,5,6,7,8,9,9a-Octahydro-3-(1-methyl-5-nitroimidazol-2-yl)cycloocta(d)isoxazole | C13H18N4O3

3a,4,5,6,7,8,9,9a-Octahydro-3-(1-methyl-5-nitroimidazol-2-yl)cycloocta(d)isoxazole

  • Molecular FormulaC13H18N4O3
  • Average mass278.307 Da
  • Monoisotopic mass278.137878 Da
  • ChemSpider ID150049

More details:

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

3-(1-Methyl-5-nitro-1H-imidazol-2-yl)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol [German] [ACD/IUPAC Name]
3-(1-Methyl-5-nitro-1H-imidazol-2-yl)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole [ACD/IUPAC Name]
3-(1-Méthyl-5-nitro-1H-imidazol-2-yl)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole [French] [ACD/IUPAC Name]
3a,4,5,6,7,8,9,9a-Octahydro-3-(1-methyl-5-nitroimidazol-2-yl)cycloocta(d)isoxazole
Cyclooct(d)isoxazole, 3a,4,5,6,7,8,9,9a-octahydro-3-(1-methyl-5-nitro-1H-imidazol-2-yl)-
Cyclooct[d]isoxazole, 3a,4,5,6,7,8,9,9a-octahydro-3-(1-methyl-5-nitro-1H-imidazol-2-yl)- [ACD/Index Name]
58211-94-2 [RN]
L611,744

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

L 611744 [DBID]
L-611744 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 456.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.6±26.5 °C
Index of Refraction: 1.690
Molar Refractivity: 71.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.86
ACD/KOC (pH 5.5): 771.46
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.86
ACD/KOC (pH 7.4): 771.46
Polar Surface Area: 85 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 187.6±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 9.4E-007 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):  16.35
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9919 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 :   9.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.614E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -6.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3100
   Biowin2 (Non-Linear Model)     :   0.0307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1516
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1942
 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):  0.000125 Pa (9.4E-007 mm Hg)
  Log Koa (Koawin est  ): 9.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.000728 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.464 
       Mackay model           :  0.657 
       Octanol/air (Koa) model:  0.055 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.0365 E-12 cm3/molecule-sec
      Half-Life =     0.711 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.495E+004
      Log Koc:  4.175 

 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 = 1.654 (BCF = 45.1)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.03E+005  hours   (4293 days)
    Half-Life from Model Lake : 1.124E+006  hours   (4.684E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.113           17.1         1000       
   Water     13.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.359           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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