ChemSpider 2D Image | 2-Furan-2-yl-3-p-tolyl-3H-9-oxa-1,3-diaza-anthracene-4,10-dione | C22H14N2O4

2-Furan-2-yl-3-p-tolyl-3H-9-oxa-1,3-diaza-anthracene-4,10-dione

  • Molecular FormulaC22H14N2O4
  • Average mass370.358 Da
  • Monoisotopic mass370.095367 Da
  • ChemSpider ID1538721

More details:

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

2-(2-Furyl)-3-(4-methylphenyl)-4H-chromeno[2,3-d]pyrimidin-4,5(3H)-dion [German] [ACD/IUPAC Name]
2-(2-Furyl)-3-(4-methylphenyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione [ACD/IUPAC Name]
2-(2-Furyl)-3-(4-méthylphényl)-4H-chroméno[2,3-d]pyrimidine-4,5(3H)-dione [French] [ACD/IUPAC Name]
2-Furan-2-yl-3-p-tolyl-3H-9-oxa-1,3-diaza-anthracene-4,10-dione
4H-[1]Benzopyrano[2,3-d]pyrimidine-4,5(3H)-dione, 2-(2-furanyl)-3-(4-methylphenyl)- [ACD/Index Name]
2-(2-furyl)-3-(4-methylphenyl)-3-hydrochromeno[2,3-d]pyrimidine-4,5-dione
2-(furan-2-yl)-3-(4-methylphenyl)-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione
2-(furan-2-yl)-3-(4-methylphenyl)chromeno[2,3-d]pyrimidine-4,5-dione
883955-81-5 [RN]

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

MLS000332387 [DBID]
SMR000221696 [DBID]
ZINC02445383 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 521.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.9±32.9 °C
    Index of Refraction: 1.697
    Molar Refractivity: 102.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.36
    ACD/KOC (pH 5.5): 647.25
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.36
    ACD/KOC (pH 7.4): 647.25
    Polar Surface Area: 72 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 55.3±7.0 dyne/cm
    Molar Volume: 266.2±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-009 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):  0.5151
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50383 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.033E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -11.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9748
   Biowin2 (Non-Linear Model)     :   0.9434
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1710  (months      )
   Biowin4 (Primary Survey Model) :   3.5052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1818
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3672
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (Koawin est  ): 16.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  3.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.2865 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.232E+004
      Log Koc:  4.091 

 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 = 2.027 (BCF = 106.5)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.594E+010  hours   (6.641E+008 days)
    Half-Life from Model Lake : 1.739E+011  hours   (7.244E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000393        1.05         1000       
   Water     7.42            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  9.89            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement