ChemSpider 2D Image | 1'-(4-Methylphenyl)-3-phenyl-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 | C28H26N4O3


  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID580526

More details:

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

1'-(4-Methylphenyl)-3-phenyl-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, 2,3,4,4a-tetrahydro-1'-(4-methylphenyl)-3-phenyl- [ACD/Index Name]
spiro[1H-pyrazino[1,2-a]quinoline-5(6H),5'(4'H)-pyrimidine]-4',6'(1'H)-dione, 2,3,4,4a-tetrahydro-2'-hydroxy-1'-(4-methylphenyl)-3-phenyl-

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

MLS000042495 [DBID]
SMR000048512 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1478.02
ACD/KOC (pH 5.5): 5753.01
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2015.70
ACD/KOC (pH 7.4): 7845.84
Polar Surface Area: 73 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 74.0±5.0 dyne/cm
Molar Volume: 333.1±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  786.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-019  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  0.366
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -16.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1684
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3188  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3130  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6137
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4844
 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-013 Pa (7.71E-016 mm Hg)
  Log Koa (Koawin est  ): 20.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E+007 
       Octanol/air (Koa) model:  2.24E+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 = 323.3782 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.815 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    :  6.866E+005
      Log Koc:  5.837 

 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 = 2.460 (BCF = 288.6)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.753E+015  hours   (1.564E+014 days)
    Half-Life from Model Lake : 4.094E+016  hours   (1.706E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0016          0.794        1000       
   Water     4.43            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  2.47            3.89e+004    0          
     Persistence Time: 7.09e+003 hr


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