ChemSpider 2D Image | 1-Benzofuran-2-yl(3-methyl-3-phenylcyclobutyl)methanone | C20H18O2

1-Benzofuran-2-yl(3-methyl-3-phenylcyclobutyl)methanone

  • Molecular FormulaC20H18O2
  • Average mass290.356 Da
  • Monoisotopic mass290.130676 Da
  • ChemSpider ID1077580

More details:

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

1-Benzofuran-2-yl(3-methyl-3-phenylcyclobutyl)methanon [German] [ACD/IUPAC Name]
1-Benzofuran-2-yl(3-methyl-3-phenylcyclobutyl)methanone [ACD/IUPAC Name]
1-Benzofuran-2-yl(3-méthyl-3-phénylcyclobutyl)méthanone [French] [ACD/IUPAC Name]
Methanone, 2-benzofuranyl(3-methyl-3-phenylcyclobutyl)- [ACD/Index Name]
1-benzofuran-2-yl-(3-methyl-3-phenylcyclobutyl)methanone
780785-43-5 [RN]
MFCD06670153

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

AIDS351452 [DBID]
AIDS-351452 [DBID]
ZINC01104860 [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: 427.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 206.8±19.5 °C
Index of Refraction: 1.623
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1995.84
ACD/KOC (pH 5.5): 8013.58
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1995.84
ACD/KOC (pH 7.4): 8013.58
Polar Surface Area: 30 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 247.5±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-007  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.3792
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.982E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5603
   Biowin2 (Non-Linear Model)     :   0.1837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1682
   Biowin6 (MITI Non-Linear Model):   0.0448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9063
 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):  0.000739 Pa (5.54E-006 mm Hg)
  Log Koa (Koawin est  ): 10.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  0.504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5908 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.1E+005
      Log Koc:  5.041 

 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 = 2.577 (BCF = 377.6)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9414  hours   (392.2 days)
    Half-Life from Model Lake : 1.028E+005  hours   (4285 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.121           6.17         1000       
   Water     8.02            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  38.2            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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