ChemSpider 2D Image | 3-Ethyl-1'-methyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione | C18H21N5O5

3-Ethyl-1'-methyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

  • Molecular FormulaC18H21N5O5
  • Average mass387.390 Da
  • Monoisotopic mass387.154266 Da
  • ChemSpider ID4055172

More details:

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

3-Ethyl-1'-methyl-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione [ACD/IUPAC Name]
Spiro[1H-pyrazino[1,2-a]quinoline-5(6H),5'(2'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione, 3-ethyl-2,3,4,4a-tetrahydro-1'-methyl-8-nitro- [ACD/Index Name]
spiro[1H-pyrazino[1,2-a]quinoline-5(6H),5'(4'H)-pyrimidine]-4',6'(1'H)-dione, 3-ethyl-2,3,4,4a-tetrahydro-2'-hydroxy-1'-methyl-8-nitro-
3'-ethyl-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
3-ethyl-2'-hydroxy-1'-methyl-8-nitro-2,3,4,4a-tetrahydro-1H,4'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-4',6'(1'H)-dione
879468-50-5 [RN]

    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: 1.677
    Molar Refractivity: 97.8±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 4.86
    ACD/KOC (pH 5.5): 56.36
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 34.26
    ACD/KOC (pH 7.4): 397.63
    Polar Surface Area: 119 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 76.6±5.0 dyne/cm
    Molar Volume: 259.7±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-016  (Modified Grain method)
    Subcooled liquid VP: 2.02E-013 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):  237.1
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  402.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.225E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -19.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2817
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3769  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3825  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6392
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7237
 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):  2.69E-011 Pa (2.02E-013 mm Hg)
  Log Koa (Koawin est  ): 20.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+005 
       Octanol/air (Koa) model:  1.8E+008 
   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 = 221.9684 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 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    :  980.1
      Log Koc:  2.991 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.96E+018  hours   (1.65E+017 days)
    Half-Life from Model Lake :  4.32E+019  hours   (1.8E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.45e-008       1.16         1000       
   Water     47.9            4.32e+003    1000       
   Soil      52              8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.67e+003 hr

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