ChemSpider 2D Image | 3-(2,3-Dimethylphenyl)-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 | C23H23N5O5

3-(2,3-Dimethylphenyl)-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 FormulaC23H23N5O5
  • Average mass449.459 Da
  • Monoisotopic mass449.169922 Da
  • ChemSpider ID4070450

More details:

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

3-(2,3-Dimethylphenyl)-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-(2,3-dimethylphenyl)-2,3,4,4a-tetrahydro-8-nitro- [ACD/Index Name]
spiro[1H-pyrazino[1,2-a]quinoline-5(6H),5'(4'H)-pyrimidin]-4'-one, 3-(2,3-dimethylphenyl)-2,3,4,4a-tetrahydro-2',6'-dihydroxy-8-nitro-
(4'aR)-3'-(2,3-dimethylphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
3-(2,3-dimethylphenyl)-2',6'-dihydroxy-8-nitro-2,3,4,4a-tetrahydro-1H,4'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidin]-4'-one
3'-(2,3-dimethylphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
879443-62-6 [RN]
AC1NKDR9
AGN-PC-059TJ8
AKOS005501945
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    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: 117.7±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 288.77
    ACD/KOC (pH 5.5): 1822.69
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 319.12
    ACD/KOC (pH 7.4): 2014.24
    Polar Surface Area: 128 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 78.6±5.0 dyne/cm
    Molar Volume: 302.4±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  802.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.57E-020  (Modified Grain method)
    Subcooled liquid VP: 2.86E-016 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):  0.679
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.851E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -19.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2019
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0900  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1559  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7665
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6204
 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):  3.81E-014 Pa (2.86E-016 mm Hg)
  Log Koa (Koawin est  ): 23.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+007 
       Octanol/air (Koa) model:  6.08E+010 
   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 = 324.5142 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.731 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    :  3.395E+004
      Log Koc:  4.531 

 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 = 1.964 (BCF = 92.05)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.355E+018  hours   (1.815E+017 days)
    Half-Life from Model Lake : 4.751E+019  hours   (1.98E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       5.12e-006       0.791        1000       
   Water     4.91            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.478           3.89e+004    0          
     Persistence Time: 7.52e+003 hr

    Click to predict properties on the Chemicalize site


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