ChemSpider 2D Image | 9-Butyl-3-(4-chlorophenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one | C22H19ClO3

9-Butyl-3-(4-chlorophenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one

  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID1385182

More details:






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

7H-Furo[2,3-f][1]benzopyran-7-one, 9-butyl-3-(4-chlorophenyl)-4-methyl- [ACD/Index Name]
9-Butyl-3-(4-chlorophenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one [ACD/IUPAC Name]
9-Butyl-3-(4-chlorophényl)-4-méthyl-7H-furo[2,3-f]chromén-7-one [French] [ACD/IUPAC Name]
9-Butyl-3-(4-chlorphenyl)-4-methyl-7H-furo[2,3-f]chromen-7-on [German] [ACD/IUPAC Name]
858761-07-6 [RN]
9-butyl-3-(4-chlorophenyl)-4-methylfuro[2,3-f]chromen-7-one

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

ZINC02095368 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 282.9±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.26
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24317.67
    ACD/KOC (pH 5.5): 47976.48
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24317.67
    ACD/KOC (pH 7.4): 47976.48
    Polar Surface Area: 39 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 296.1±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) =  6.29
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  504.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  214.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
        Subcooled liquid VP: 2.07E-008 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):  0.02079
           log Kow used: 6.29 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0028062 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.15E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.574E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.29  (KowWin est)
      Log Kaw used:  -4.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.618
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6731
       Biowin2 (Non-Linear Model)     :   0.8465
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6204  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1732
       Biowin6 (MITI Non-Linear Model):   0.0208
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4174
     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):  2.76E-006 Pa (2.07E-008 mm Hg)
      Log Koa (Koawin est  ): 10.618
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.09 
           Octanol/air (Koa) model:  0.0102 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.975 
           Mackay model           :  0.989 
           Octanol/air (Koa) model:  0.449 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 209.4755 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.613 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    76.830002 E-17 cm3/molecule-sec
          Half-Life =     0.015 Days (at 7E11 mol/cm3)
          Half-Life =     21.479 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.113E+005
          Log Koc:  5.786 
    
     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 = 4.144 (BCF = 1.392e+004)
           log Kow used: 6.29 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      977.1  hours   (40.71 days)
        Half-Life from Model Lake : 1.082E+004  hours   (450.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.06  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.29  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       0.00485         0.277        1000       
       Water     3.11            900          1000       
       Soil      32.3            1.8e+003     1000       
       Sediment  64.6            8.1e+003     0          
         Persistence Time: 2.71e+003 hr
    
    
    
    
                        

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