ChemSpider 2D Image | 1'-Methyl-6'-nitro-1,2'-diphenyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione | C25H20N4O5

1'-Methyl-6'-nitro-1,2'-diphenyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione

  • Molecular FormulaC25H20N4O5
  • Average mass456.450 Da
  • Monoisotopic mass456.143372 Da
  • ChemSpider ID4045148

More details:

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

1'-Methyl-6'-nitro-1,2'-diphenyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trion [German] [ACD/IUPAC Name]
1'-Methyl-6'-nitro-1,2'-diphenyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione [ACD/IUPAC Name]
1'-Méthyl-6'-nitro-1,2'-diphényl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4,6(1H,3H)-trione [French] [ACD/IUPAC Name]
spiro[pyrimidine-5(2H),3'(2'H)-quinoline]-2,4(3H)-dione, 1',4'-dihydro-6-hydroxy-1'-methyl-6'-nitro-2',3-diphenyl-
Spiro[pyrimidine-5(2H),3'(2'H)-quinoline]-2,4,6(1H,3H)-trione, 1',4'-dihydro-1'-methyl-6'-nitro-1,2'-diphenyl- [ACD/Index Name]
1'-methyl-6'-nitro-1,2'-diphenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
6-hydroxy-1'-methyl-6'-nitro-2',3-diphenyl-1',4'-dihydro-2H,2'H-spiro[pyrimidine-5,3'-quinoline]-2,4(3H)-dione
879455-70-6 [RN]
AC1NIQFS
AGN-PC-059TCG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000331150 [DBID]
SMR000221155 [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: 1.723
    Molar Refractivity: 122.3±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 789.22
    ACD/KOC (pH 5.5): 4117.21
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 521.84
    ACD/KOC (pH 7.4): 2722.34
    Polar Surface Area: 116 Å2
    Polarizability: 48.5±0.5 10-24cm3
    Surface Tension: 78.4±5.0 dyne/cm
    Molar Volume: 308.7±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-019  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  1.332
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00043533 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.034E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -17.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1469
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5231  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5806  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8088
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7596
 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):  9.71E-014 Pa (7.28E-016 mm Hg)
  Log Koa (Koawin est  ): 20.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+007 
       Octanol/air (Koa) model:  4.93E+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 = 115.6288 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 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    :  1.29E+005
      Log Koc:  5.110 

 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 = 1.661 (BCF = 45.76)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.747E+015  hours   (3.645E+014 days)
    Half-Life from Model Lake : 9.543E+016  hours   (3.976E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.00106         2.22         1000       
   Water     6.53            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.22            3.89e+004    0          
     Persistence Time: 6.49e+003 hr

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