ChemSpider 2D Image | 6-tert-butyl-4-(5-chloro-3-methyl-1-benzofuran-2-yl)-2H-chromen-2-one | C22H19ClO3

6-tert-butyl-4-(5-chloro-3-methyl-1-benzofuran-2-yl)-2H-chromen-2-one

  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID1530370

More details:






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

2H-1-Benzopyran-2-one, 4-(5-chloro-3-methyl-2-benzofuranyl)-6-(1,1-dimethylethyl)- [ACD/Index Name]
4-(5-Chlor-3-methyl-1-benzofuran-2-yl)-6-(2-methyl-2-propanyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-(5-Chloro-3-methyl-1-benzofuran-2-yl)-6-(2-methyl-2-propanyl)-2H-chromen-2-one [ACD/IUPAC Name]
4-(5-Chloro-3-méthyl-1-benzofuran-2-yl)-6-(2-méthyl-2-propanyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-tert-butyl-4-(5-chloro-3-methyl-1-benzofuran-2-yl)-2H-chromen-2-one
6-(tert-butyl)-4-(5-chloro-3-methylbenzo[d]furan-2-yl)chromen-2-one

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

ZINC02429676 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 516.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 266.3±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.23
ACD/LogD (pH 5.5): 6.67
ACD/BCF (pH 5.5): 68975.30
ACD/KOC (pH 5.5): 101185.41
ACD/LogD (pH 7.4): 6.67
ACD/BCF (pH 7.4): 68975.30
ACD/KOC (pH 7.4): 101185.41
Polar Surface Area: 39 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 291.1±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-010  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  0.02897
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0082655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.665E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -5.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4354
   Biowin2 (Non-Linear Model)     :   0.2171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0351  (months      )
   Biowin4 (Primary Survey Model) :   3.1601  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1365
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9852
 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):  4.32E-006 Pa (3.24E-008 mm Hg)
  Log Koa (Koawin est  ): 11.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4501 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.617E+005
      Log Koc:  5.821 

 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 = 4.014 (BCF = 1.032e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+004  hours   (730.2 days)
    Half-Life from Model Lake : 1.913E+005  hours   (7972 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       0.00996         0.863        1000       
   Water     2.65            1.44e+003    1000       
   Soil      36              2.88e+003    1000       
   Sediment  61.3            1.3e+004     0          
     Persistence Time: 3.97e+003 hr




                    

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