ChemSpider 2D Image | 3-Methyl-8-nitro-1'-(2-phenylethyl)-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 | C24H25N5O5

3-Methyl-8-nitro-1'-(2-phenylethyl)-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 FormulaC24H25N5O5
  • Average mass463.486 Da
  • Monoisotopic mass463.185577 Da
  • ChemSpider ID4077930

More details:

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

3-Methyl-8-nitro-1'-(2-phenylethyl)-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'(3'H)-dione, 2,3,4,4a-tetrahydro-6'-hydroxy-3-methyl-8-nitro-3'-(2-phenylethyl)-
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-3-methyl-8-nitro-1'-(2-phenylethyl)- [ACD/Index Name]
3'-methyl-8'-nitro-1-(2-phenylethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
6'-hydroxy-3-methyl-8-nitro-3'-(2-phenylethyl)-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrazino[1,2-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
879446-15-8 [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: 1.697
    Molar Refractivity: 122.6±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 19.82
    ACD/KOC (pH 5.5): 113.53
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 378.25
    ACD/KOC (pH 7.4): 2166.40
    Polar Surface Area: 119 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 76.8±5.0 dyne/cm
    Molar Volume: 318.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  781.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-019  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  2.757
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7693 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 :   2.35E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.530E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -21.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1352
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1559  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2090  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8806
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0249
 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):  1.43E-013 Pa (1.07E-015 mm Hg)
  Log Koa (Koawin est  ): 23.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+007 
       Octanol/air (Koa) model:  1.11E+011 
   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 = 224.5262 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  3.942E+004
      Log Koc:  4.596 

 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 = 1.335 (BCF = 21.64)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.364E+019  hours   (2.235E+018 days)
    Half-Life from Model Lake : 5.851E+020  hours   (2.438E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.54e-007       1.14         1000       
   Water     10.2            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  0.123           3.89e+004    0          
     Persistence Time: 5.24e+003 hr

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