ChemSpider 2D Image | 2-Chloro-N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)benzamide | C25H16ClN3O2

2-Chloro-N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)benzamide

  • Molecular FormulaC25H16ClN3O2
  • Average mass425.866 Da
  • Monoisotopic mass425.093109 Da
  • ChemSpider ID1506290

More details:

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

2-Chlor-N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)benzamide [ACD/IUPAC Name]
2-Chloro-N-(5,6-diphénylfuro[2,3-d]pyrimidin-4-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)- [ACD/Index Name]
461431-13-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 532.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.6±30.1 °C
    Index of Refraction: 1.699
    Molar Refractivity: 121.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6567.06
    ACD/KOC (pH 5.5): 18309.37
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1001.88
    ACD/KOC (pH 7.4): 2793.29
    Polar Surface Area: 68 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 314.2±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-015  (Modified Grain method)
    Subcooled liquid VP: 2.59E-012 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):  0.0117
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -13.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8287
   Biowin2 (Non-Linear Model)     :   0.7747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0412  (months      )
   Biowin4 (Primary Survey Model) :   3.2832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2988
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1292
 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):  3.45E-010 Pa (2.59E-012 mm Hg)
  Log Koa (Koawin est  ): 20.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+003 
       Octanol/air (Koa) model:  3.08E+007 
   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 =  92.5158 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 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    :  3.558E+006
      Log Koc:  6.551 

 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 = 4.040 (BCF = 1.095e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.285E+012  hours   (1.785E+011 days)
    Half-Life from Model Lake : 4.674E+013  hours   (1.948E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.000489        2.77         1000       
   Water     2.07            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 5.44e+003 hr

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