ChemSpider 2D Image | 3,3'-(1,4-Phenylene)di(2,4(1H,3H)-quinazolinedione) | C22H14N4O4

3,3'-(1,4-Phenylene)di(2,4(1H,3H)-quinazolinedione)

  • Molecular FormulaC22H14N4O4
  • Average mass398.371 Da
  • Monoisotopic mass398.101501 Da
  • ChemSpider ID10487459

More details:

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

2,4(1H,3H)-Quinazolinedione, 3,3'-(1,4-phenylene)bis- [ACD/Index Name]
3,3'-(1,4-Phenylen)di(2,4(1H,3H)-chinazolindion) [German] [ACD/IUPAC Name]
3,3'-(1,4-Phenylene)di(2,4(1H,3H)-quinazolinedione) [ACD/IUPAC Name]
3,3'-(1,4-Phénylène)di(2,4(1H,3H)-quinazolinedione) [French] [ACD/IUPAC Name]
131526-19-7 [RN]
3-[4-(2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)phenyl]-2,4(1H,3H)-quinazolinedione
3-[4-(2,4-dioxo-1H-quinazolin-3-yl)phenyl]-1H-quinazoline-2,4-dione
AO-095/41417095
MolPort-028-607-970
QKTQPQWIXSTPRW-UHFFFAOYSA-N

    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: 104.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.51
    ACD/KOC (pH 5.5): 616.93
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.51
    ACD/KOC (pH 7.4): 616.92
    Polar Surface Area: 99 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 271.6±3.0 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-019  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  135.9
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9838e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.194E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -18.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5579
   Biowin2 (Non-Linear Model)     :   0.0661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3188  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3744
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3091
 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):  3.81E-013 Pa (2.86E-015 mm Hg)
  Log Koa (Koawin est  ): 20.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+006 
       Octanol/air (Koa) model:  2.69E+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 =  84.2685 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.523 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    :  2158
      Log Koc:  3.334 

 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 = 0.529 (BCF = 3.379)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.315E+017  hours   (5.477E+015 days)
    Half-Life from Model Lake : 1.434E+018  hours   (5.975E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       8.88e-005       3.05         1000       
   Water     30.9            900          1000       
   Soil      69              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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