ChemSpider 2D Image | (6R)-2-Nitro-6-(octyloxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine | C14H23N3O4

(6R)-2-Nitro-6-(octyloxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

  • Molecular FormulaC14H23N3O4
  • Average mass297.350 Da
  • Monoisotopic mass297.168854 Da
  • ChemSpider ID416627

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6R)-2-Nitro-6-(octyloxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin [German] [ACD/IUPAC Name]
(6R)-2-Nitro-6-(octyloxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine [ACD/IUPAC Name]
(6R)-2-Nitro-6-(octyloxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine [French] [ACD/IUPAC Name]
(6R)-6,7-Dihydro-2-nitro-6-(octyloxy)-5H-imidazo[2,1-b][1,3]oxazine
187235-14-9 [RN]
5H-Imidazo[2,1-b][1,3]oxazine, 6,7-dihydro-2-nitro-6-(octyloxy)-, (6R)- [ACD/Index Name]
(6R)-2-NITRO-6-(OCTYLOXY)-5H,6H,7H-IMIDAZO[2,1-B][1,3]OXAZINE
(R)-2-Nitro-6-(octyloxy)-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
(R)-2-Nitro-6-octyloxy-6,7-dihydro-5H-imidazo(2,1-b)(1,3)oxazine
(R)-2-Nitro-6-octyloxy-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
More...

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

AIDS082338 [DBID]
AIDS-082338 [DBID]
PA-601 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 443.4±55.0 °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: 222.0±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 77.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.67
ACD/KOC (pH 5.5): 2101.73
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.67
ACD/KOC (pH 7.4): 2101.73
Polar Surface Area: 82 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 234.0±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.9467
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.878E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1939
   Biowin2 (Non-Linear Model)     :   0.0448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6468  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2431
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0314
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 11.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7782 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  350.2
      Log Koc:  2.544 

 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 = 1.671 (BCF = 46.84)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+006  hours   (4.519E+004 days)
    Half-Life from Model Lake : 1.183E+007  hours   (4.929E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0123          5.49         1000       
   Water     10.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.05            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement