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ChemSpider 2D Image | 2-(4-Chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(1H)-one | C16H9ClN2O2

2-(4-Chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(1H)-one

  • Molecular FormulaC16H9ClN2O2
  • Average mass296.708 Da
  • Monoisotopic mass296.035248 Da
  • ChemSpider ID2172015

More details:

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

2-(4-Chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
2-(4-Chlorophényl)[1]benzofuro[3,2-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)[1]benzofuro[3,2-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
Benzofuro[3,2-d]pyrimidin-4(1H)-one, 2-(4-chlorophenyl)- [ACD/Index Name]
Benzofuro[3,2-d]pyrimidin-4(3H)-one, 2-(4-chlorophenyl)-
117838-36-5 [RN]
2-(4-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
2-(4-chlorophenyl)-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
2-(4-CHLOROPHENYL)-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE
2-(4-Chloro-phenyl)-3H-benzo[4,5]furo[3,2-d]pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2047/0086088 [DBID]
BAS 01510979 [DBID]
ZINC04074239 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 477.2±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.4±30.4 °C
    Index of Refraction: 1.727
    Molar Refractivity: 79.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 400.41
    ACD/KOC (pH 5.5): 2537.89
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 400.42
    ACD/KOC (pH 7.4): 2537.94
    Polar Surface Area: 55 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 198.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-011  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  6.147
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.781E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1901
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2019  (months      )
   Biowin4 (Primary Survey Model) :   3.1459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2564
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6074
 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):  3.43E-007 Pa (2.57E-009 mm Hg)
  Log Koa (Koawin est  ): 13.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75 
       Octanol/air (Koa) model:  21.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.0687 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.581E+005
      Log Koc:  5.934 

 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 = 2.293 (BCF = 196.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.735E+008  hours   (1.973E+007 days)
    Half-Life from Model Lake : 5.165E+009  hours   (2.152E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.00477         1.83         1000       
   Water     9.09            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.08            1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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