ChemSpider 2D Image | (2R,4S,4aS)-2,4-Dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione | C17H18N4O6

(2R,4S,4aS)-2,4-Dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

  • Molecular FormulaC17H18N4O6
  • Average mass374.348 Da
  • Monoisotopic mass374.122620 Da
  • ChemSpider ID5630127

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,4S,4aS)-2,4-Dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione [ACD/IUPAC Name]
(2R,4S,4as,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
Spiro[1,4-oxazino[4,3-a]quinoline-5(6H),5'(2'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione, 1,2,4,4a-tetrahydro-2,4-dimethyl-8-nitro-, (2R,4S,4aS)- [ACD/Index Name]
PNU-286607

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 90.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.04
ACD/KOC (pH 5.5): 434.26
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 26.77
ACD/KOC (pH 7.4): 341.55
Polar Surface Area: 134 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 73.8±5.0 dyne/cm
Molar Volume: 245.7±5.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-017  (Modified Grain method)
    Subcooled liquid VP: 7.74E-014 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):  207.6
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -18.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4176
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6519  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6795  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5781
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6132
 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):  1.03E-011 Pa (7.74E-014 mm Hg)
  Log Koa (Koawin est  ): 19.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E+005 
       Octanol/air (Koa) model:  1.82E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.6355 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.87
      Log Koc:  1.929 

 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 = 0.145 (BCF = 1.395)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.723E+017  hours   (1.135E+016 days)
    Half-Life from Model Lake : 2.971E+018  hours   (1.238E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.14e-007       1.66         1000       
   Water     45.7            4.32e+003    1000       
   Soil      54.2            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.74e+003 hr

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