ChemSpider 2D Image | 4-(3-Chlorophenoxy)[1]benzofuro[3,2-d]pyrimidine | C16H9ClN2O2

4-(3-Chlorophenoxy)[1]benzofuro[3,2-d]pyrimidine

  • Molecular FormulaC16H9ClN2O2
  • Average mass296.708 Da
  • Monoisotopic mass296.035248 Da
  • ChemSpider ID2963621

More details:

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

4-(3-Chlorophenoxy)[1]benzofuro[3,2-d]pyrimidine [ACD/IUPAC Name]
4-(3-Chlorophénoxy)[1]benzofuro[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
4-(3-Chlorphenoxy)[1]benzofuro[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
Benzofuro[3,2-d]pyrimidine, 4-(3-chlorophenoxy)- [ACD/Index Name]
1-benzo[d]pyrimidino[5,6-b]furan-4-yloxy-3-chlorobenzene
4-(3-chlorophenoxy)-[1]benzofuro[3,2-d]pyrimidine
4-(3-Chloro-phenoxy)-benzo[4,5]furo[3,2-d]pyrimidine
65023-93-0 [RN]
c16h9cln2o2

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

A2238/0094215 [DBID]
ChemDiv2_003563 [DBID]
EU-0040932 [DBID]
ZINC03680563 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 452.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±3.0 kJ/mol
    Flash Point: 227.3±25.9 °C
    Index of Refraction: 1.709
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1908.24
    ACD/KOC (pH 5.5): 7760.04
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1908.40
    ACD/KOC (pH 7.4): 7760.67
    Polar Surface Area: 48 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 209.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  0.5056
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4732 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -6.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6877
   Biowin2 (Non-Linear Model)     :   0.7818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2206  (months      )
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3000
   Biowin6 (MITI Non-Linear Model):   0.0736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0690
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 10.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3004 E-12 cm3/molecule-sec
      Half-Life =     1.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.142E+004
      Log Koc:  4.497 

 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 = 2.270 (BCF = 186.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.065E+005  hours   (1.277E+004 days)
    Half-Life from Model Lake : 3.344E+006  hours   (1.393E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0238          35.2         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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