ChemSpider 2D Image | 2-[3-(1,3-Benzodioxol-5-ylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N-(4-methoxyphenyl)acetamide | C27H21N3O7

2-[3-(1,3-Benzodioxol-5-ylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC27H21N3O7
  • Average mass499.471 Da
  • Monoisotopic mass499.137939 Da
  • ChemSpider ID20351283

More details:

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

2-[3-(1,3-Benzodioxol-5-ylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[3-(1,3-Benzodioxol-5-ylmethyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[3-(1,3-Benzodioxol-5-ylméthyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
Benzofuro[3,2-d]pyrimidine-1(2H)-acetamide, 3-(1,3-benzodioxol-5-ylmethyl)-3,4-dihydro-N-(4-methoxyphenyl)-2,4-dioxo- [ACD/Index Name]

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: 1.703
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 419.23
ACD/KOC (pH 5.5): 2622.69
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 419.25
ACD/KOC (pH 7.4): 2622.83
Polar Surface Area: 111 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 340.3±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  779.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-019  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  1.236
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.521E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -19.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1156
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8668  (months      )
   Biowin4 (Primary Survey Model) :   3.5639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0428
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4284
 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):  1.6E-013 Pa (1.2E-015 mm Hg)
  Log Koa (Koawin est  ): 22.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+007 
       Octanol/air (Koa) model:  4.79E+009 
   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 = 110.3887 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.163 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    :  9.032E+004
      Log Koc:  4.956 

 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 = 1.794 (BCF = 62.23)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.002E+017  hours   (2.501E+016 days)
    Half-Life from Model Lake : 6.548E+018  hours   (2.728E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       2.42e-005       2.33         1000       
   Water     9.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.44            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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