ChemSpider 2D Image | 1-(4-Methoxyphenyl)-7'-nitro-1',2',3',3a'-tetrahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione | C22H20N4O6

1-(4-Methoxyphenyl)-7'-nitro-1',2',3',3a'-tetrahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione

  • Molecular FormulaC22H20N4O6
  • Average mass436.417 Da
  • Monoisotopic mass436.138275 Da
  • ChemSpider ID4157385

More details:

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

1-(4-Methoxyphenyl)-7'-nitro-1',2',3',3a'-tetrahydro-2H,5'H-spiro[pyrimidine-5,4'-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione [ACD/IUPAC Name]
Spiro[pyrimidine-5(2H),4'(5'H)-pyrrolo[1,2-a]quinoline]-2,4,6(1H,3H)-trione, 1',2',3',3'a-tetrahydro-1-(4-methoxyphenyl)-7'-nitro- [ACD/Index Name]
1-(4-methoxyphenyl)-13-nitrospiro[1,3,5-trihydropyrimidine-5,4'-4,5,10,3a-tetrahydropyrrolidino[1,2-a]quinoline]-2,4,6-trione

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

A3691/0156621 [DBID]

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: 1.707
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.52
ACD/KOC (pH 5.5): 839.81
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 67.87
ACD/KOC (pH 7.4): 666.48
Polar Surface Area: 125 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 80.3±5.0 dyne/cm
Molar Volume: 285.3±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  755.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-018  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  4.376
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0069179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -17.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0321
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4652  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6768  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5219
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7990
 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):  7.19E-013 Pa (5.39E-015 mm Hg)
  Log Koa (Koawin est  ): 20.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+006 
       Octanol/air (Koa) model:  3E+007 
   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 = 103.0734 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.245 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    :  8849
      Log Koc:  3.947 

 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 = 1.309 (BCF = 20.35)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.501E+016  hours   (6.253E+014 days)
    Half-Life from Model Lake : 1.637E+017  hours   (6.822E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       9.97e-005       2.49         1000       
   Water     10.6            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.12e+003 hr

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