ChemSpider 2D Image | 1,3-Dimethyl-7-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,7-dihydro-1H-purine-2,6-dione | C15H12N4O4

1,3-Dimethyl-7-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC15H12N4O4
  • Average mass312.280 Da
  • Monoisotopic mass312.085846 Da
  • ChemSpider ID129740

More details:

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

1,3-Dimethyl-7-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Dimethyl-7-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Diméthyl-7-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 7-(1,3-dihydro-3-oxo-1-isobenzofuranyl)-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-(1,3-Dihydro-3-oxo-1-isobenzofuranyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
107745-64-2 [RN]
Phthalidyl theophylline
phthalidyltheophylline

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 626.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.6±34.3 °C
Index of Refraction: 1.763
Molar Refractivity: 80.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.13
ACD/KOC (pH 5.5): 155.94
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.13
ACD/KOC (pH 7.4): 155.94
Polar Surface Area: 85 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 68.6±7.0 dyne/cm
Molar Volume: 193.7±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-013  (Modified Grain method)
    Subcooled liquid VP: 8.58E-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):  3785
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -12.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7731
   Biowin2 (Non-Linear Model)     :   0.9342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1590
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4047
 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):  1.14E-008 Pa (8.58E-011 mm Hg)
  Log Koa (Koawin est  ): 13.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  262 
       Octanol/air (Koa) model:  3.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4860 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.036 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    :  11.28
      Log Koc:  1.052 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.674E+011  hours   (6.976E+009 days)
    Half-Life from Model Lake : 1.826E+012  hours   (7.61E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00153         10.1         1000       
   Water     44.4            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

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