ChemSpider 2D Image | 3-(4-Methoxybenzyl)-2-methyl-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione | C20H16N2O4

3-(4-Methoxybenzyl)-2-methyl-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione

  • Molecular FormulaC20H16N2O4
  • Average mass348.352 Da
  • Monoisotopic mass348.110992 Da
  • ChemSpider ID1489673

More details:

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

3-(4-Methoxybenzyl)-2-methyl-4H-chromeno[2,3-d]pyrimidin-4,5(3H)-dion [German] [ACD/IUPAC Name]
3-(4-Methoxybenzyl)-2-methyl-4H-chromeno[2,3-d]pyrimidine-4,5(3H)-dione [ACD/IUPAC Name]
3-(4-Méthoxybenzyl)-2-méthyl-4H-chroméno[2,3-d]pyrimidine-4,5(3H)-dione [French] [ACD/IUPAC Name]
4H-[1]Benzopyrano[2,3-d]pyrimidine-4,5(3H)-dione, 3-[(4-methoxyphenyl)methyl]-2-methyl- [ACD/Index Name]
3-[(4-methoxyphenyl)methyl]-2-methylchromeno[2,3-d]pyrimidine-4,5-dione
899387-83-8 [RN]

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

ZINC02332807 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 496.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.8±31.5 °C
    Index of Refraction: 1.652
    Molar Refractivity: 95.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.75
    ACD/KOC (pH 5.5): 227.21
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.75
    ACD/KOC (pH 7.4): 227.21
    Polar Surface Area: 68 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 261.7±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-011  (Modified Grain method)
    Subcooled liquid VP: 5.85E-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):  3.102
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5781 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 :   2.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.221E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -13.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0625
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2364  (months      )
   Biowin4 (Primary Survey Model) :   3.6826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3215
   Biowin6 (MITI Non-Linear Model):   0.0919
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6976
 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):  7.8E-007 Pa (5.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85 
       Octanol/air (Koa) model:  2.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7279 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.447 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
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3479
      Log Koc:  3.542 

 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 = 1.445 (BCF = 27.84)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.083E+011  hours   (2.118E+010 days)
    Half-Life from Model Lake : 5.545E+012  hours   (2.31E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       2.29e-006       1.37         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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