ChemSpider 2D Image | CGI-17341, (R)- | C7H9N3O3

CGI-17341, (R)-

  • Molecular FormulaC7H9N3O3
  • Average mass183.165 Da
  • Monoisotopic mass183.064392 Da
  • ChemSpider ID65406

More details:

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

127692-13-1 [RN]
2-Ethyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazol [German] [ACD/IUPAC Name]
2-Ethyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole [ACD/IUPAC Name]
2-Éthyl-6-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole [French] [ACD/IUPAC Name]
CGI-17341, (R)-
CGI-17341, (S)-
Imidazo[2,1-b]oxazole, 2-ethyl-2,3-dihydro-6-nitro- [ACD/Index Name]
1354969-37-1 [RN]
1354969-38-2 [RN]
2,3-Dihydro-2-ethyl-6-nitroimidazo(2,1-b)oxazole
More...

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

476GZK2Z8P [DBID]
CGI-17341 [DBID]
UNII:476GZK2Z8P [DBID]
8RJX426VVH [DBID]
95R9X5BAPQ [DBID]
AIDS009195 [DBID]
AIDS-009195 [DBID]
BRN 5953528 [DBID]
BRN5953528 [DBID]
Cgi 17341 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 340.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.4±25.7 °C
Index of Refraction: 1.685
Molar Refractivity: 43.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.57
ACD/KOC (pH 5.5): 68.45
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.57
ACD/KOC (pH 7.4): 68.45
Polar Surface Area: 73 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 65.3±7.0 dyne/cm
Molar Volume: 114.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  288.2
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2742.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.974E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -6.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4872
   Biowin2 (Non-Linear Model)     :   0.5368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2651
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5705
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 8.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  6.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.00522 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2306 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.06
      Log Koc:  1.682 

 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 = 0.991 (BCF = 9.798)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.465E+004  hours   (2277 days)
    Half-Life from Model Lake : 5.963E+005  hours   (2.485E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.11            15.8         1000       
   Water     20.9            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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