ChemSpider 2D Image | 1'-(4-Chlorophenyl)-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrido[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione | C22H19ClN4O5

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

  • Molecular FormulaC22H19ClN4O5
  • Average mass454.863 Da
  • Monoisotopic mass454.104401 Da
  • ChemSpider ID21349653

More details:

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

1'-(4-Chlorophenyl)-8-nitro-2,3,4,4a-tetrahydro-1H,2'H,6H-spiro[pyrido[1,2-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione [ACD/IUPAC Name]
Spiro[1H-benzo[c]quinolizine-5(6H),5'(2'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione, 1'-(4-chlorophenyl)-2,3,4,4a-tetrahydro-8-nitro- [ACD/Index Name]
1'-(4-chlorophenyl)-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
727370-73-2 [RN]
AGN-PC-01KBOW
AKOS005498873
MCULE-6014907094
MolPort-000-816-506
MolPort-002-658-308
STK574289
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 696.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.2±3.0 kJ/mol
    Flash Point: 375.2±34.3 °C
    Index of Refraction: 1.755
    Molar Refractivity: 115.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 3.25
    ACD/KOC (pH 5.5): 18.54
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.27
    Polar Surface Area: 119 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 72.9±7.0 dyne/cm
    Molar Volume: 282.0±7.0 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-019  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  3.077
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.068854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.084E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -15.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2910
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2760  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4078  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7466
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4197
 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):  6.44E-014 Pa (4.83E-016 mm Hg)
  Log Koa (Koawin est  ): 17.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.66E+007 
       Octanol/air (Koa) model:  2.07E+005 
   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 = 131.1937 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 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    :  6.08E+004
      Log Koc:  4.784 

 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 = 1.342 (BCF = 21.96)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.605E+013  hours   (4.002E+012 days)
    Half-Life from Model Lake : 1.048E+015  hours   (4.366E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0228          1.96         1000       
   Water     12.8            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  0.158           3.89e+004    0          
     Persistence Time: 3.32e+003 hr

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