ChemSpider 2D Image | N,N-Diethyl-2-[3-(4-fluorophenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide | C22H20FN3O4

N,N-Diethyl-2-[3-(4-fluorophenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide

  • Molecular FormulaC22H20FN3O4
  • Average mass409.410 Da
  • Monoisotopic mass409.143799 Da
  • ChemSpider ID5543925

More details:

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

Benzofuro[3,2-d]pyrimidine-1(2H)-acetamide, N,N-diethyl-3-(4-fluorophenyl)-3,4-dihydro-2,4-dioxo- [ACD/Index Name]
N,N-Diethyl-2-[3-(4-fluorophenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamide [ACD/IUPAC Name]
N,N-Diéthyl-2-[3-(4-fluorophényl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acétamide [French] [ACD/IUPAC Name]
N,N-Diethyl-2-[3-(4-fluorphenyl)-2,4-dioxo-3,4-dihydro[1]benzofuro[3,2-d]pyrimidin-1(2H)-yl]acetamid [German] [ACD/IUPAC Name]
877657-55-1 [RN]
N,N-diethyl-2-(3-(4-fluorophenyl)-2,4-dioxo-3,4-dihydrobenzofuro[3,2-d]pyrimidin-1(2H)-yl)acetamide
N,N-diethyl-2-[5-(4-fluorophenyl)-4,6-dioxo-8-oxa-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]acetamide

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

ZINC04359037 [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: 584.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.3±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.60
ACD/KOC (pH 5.5): 977.56
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.60
ACD/KOC (pH 7.4): 977.56
Polar Surface Area: 74 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 304.7±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-014  (Modified Grain method)
    Subcooled liquid VP: 2.69E-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):  20.22
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -12.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0472
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8333  (months      )
   Biowin4 (Primary Survey Model) :   3.4759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1471
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5764
 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):  3.59E-009 Pa (2.69E-011 mm Hg)
  Log Koa (Koawin est  ): 14.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  836 
       Octanol/air (Koa) model:  110 
   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 =  72.2561 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.776 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    :  1.686E+004
      Log Koc:  4.227 

 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 = 1.213 (BCF = 16.33)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.18E+010  hours   (2.992E+009 days)
    Half-Life from Model Lake : 7.833E+011  hours   (3.264E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.00554         3.55         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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