ChemSpider 2D Image | 1'-Benzyl-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 | C22H20N4O6

1'-Benzyl-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 FormulaC22H20N4O6
  • Average mass436.417 Da
  • Monoisotopic mass436.138275 Da
  • ChemSpider ID4461827

More details:

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

1'-Benzyl-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]
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-8-nitro-1'-(phenylmethyl)- [ACD/Index Name]
14-nitro-1-benzylspiro[1,3,5-trihydropyrimidine-5,5'-5,6,11,4a-tetrahydromorpholino[4,3-a]quinoline]-2,4,6-trione
1'-benzyl-2'-hydroxy-8-nitro-1,2,4,4a-tetrahydro-4'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-4',6'(1'H)-dione
1-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
889955-13-9 [RN]

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

A3950/0168275 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.706
    Molar Refractivity: 111.2±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 227.16
    ACD/KOC (pH 5.5): 1690.75
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 202.31
    ACD/KOC (pH 7.4): 1505.78
    Polar Surface Area: 125 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 80.5±5.0 dyne/cm
    Molar Volume: 285.8±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-018  (Modified Grain method)
    Subcooled liquid VP: 4.27E-015 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):  10.15
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.638E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -19.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3191
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5367  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5949  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7636
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0393
 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):  5.69E-013 Pa (4.27E-015 mm Hg)
  Log Koa (Koawin est  ): 21.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+006 
       Octanol/air (Koa) model:  2.17E+009 
   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 = 327.3228 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.528 Min
   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    :  1694
      Log Koc:  3.229 

 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 = 0.979 (BCF = 9.529)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.926E+018  hours   (1.219E+017 days)
    Half-Life from Model Lake : 3.192E+019  hours   (1.33E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       9.51e-007       0.784        1000       
   Water     18.7            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 3.54e+003 hr

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