ChemSpider 2D Image | 10-(4-Methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4(3H,10H)-dione | C18H12N4O4

10-(4-Methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4(3H,10H)-dione

  • Molecular FormulaC18H12N4O4
  • Average mass348.312 Da
  • Monoisotopic mass348.085846 Da
  • ChemSpider ID811560

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

10-(4-Methylphenyl)-7-nitropyrimido[4,5-b]chinolin-2,4(3H,10H)-dion [German] [ACD/IUPAC Name]
10-(4-Méthylphényl)-7-nitropyrimido[4,5-b]quinoléine-2,4(3H,10H)-dione [French] [ACD/IUPAC Name]
10-(4-Methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4(3H,10H)-dione [ACD/IUPAC Name]
Pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione, 10-(4-methylphenyl)-7-nitro- [ACD/Index Name]
10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinoline-2,4-dione
310421-56-8 [RN]
4-hydroxy-10-(4-methylphenyl)-7-nitropyrimido[4,5-b]quinolin-2(10H)-one
4-Hydroxy-7-nitro-10-p-tolyl-10H-pyrimido[4,5-b]quinolin-2-one
7-nitro-10-(p-tolyl)pyrimido[4,5-b]quinoline-2,4-quinone
7-Nitro-10-p-tolyl-10H-pyrimido[4,5-b]quinoline-2,4-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000590050 [DBID]
SMR000219328 [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: 1.749
    Molar Refractivity: 92.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 6.86
    ACD/KOC (pH 5.5): 87.10
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.69
    Polar Surface Area: 108 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 67.9±7.0 dyne/cm
    Molar Volume: 227.5±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-014  (Modified Grain method)
    Subcooled liquid VP: 1.14E-011 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):  5.63
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -12.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3313
   Biowin2 (Non-Linear Model)     :   0.0205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1850  (months      )
   Biowin4 (Primary Survey Model) :   3.1683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4065
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4913
 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):  1.52E-009 Pa (1.14E-011 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+003 
       Octanol/air (Koa) model:  1.61E+003 
   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 = 228.4265 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  7.789E+004
      Log Koc:  4.891 

 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 = 1.700 (BCF = 50.1)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.23E+011  hours   (9.292E+009 days)
    Half-Life from Model Lake : 2.433E+012  hours   (1.014E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00328         1.03         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.359           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

    Click to predict properties on the Chemicalize site


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