ChemSpider 2D Image | (1-methyl-2-benzo[e]benzofuranyl)-phenylmethanone | C20H14O2

(1-methyl-2-benzo[e]benzofuranyl)-phenylmethanone

  • Molecular FormulaC20H14O2
  • Average mass286.324 Da
  • Monoisotopic mass286.099365 Da
  • ChemSpider ID2010496

More details:

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

(1-methyl-2-benzo[e]benzofuranyl)-phenylmethanone
(1-Methylnaphtho[2,1-b]furan-2-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(1-Methylnaphtho[2,1-b]furan-2-yl)(phenyl)methanone [ACD/IUPAC Name]
(1-Méthylnaphto[2,1-b]furan-2-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (1-methylnaphtho[2,1-b]furan-2-yl)phenyl- [ACD/Index Name]
(1-METHYLBENZO[E][1]BENZOFURAN-2-YL)-PHENYLMETHANONE

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

Maybridge1_006802 [DBID]
ZINC01043489 [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: 448.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 218.4±15.9 °C
Index of Refraction: 1.681
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6165.11
ACD/KOC (pH 5.5): 17965.19
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6165.11
ACD/KOC (pH 7.4): 17965.19
Polar Surface Area: 30 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 234.9±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-008  (Modified Grain method)
    Subcooled liquid VP: 9.65E-007 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):  0.04411
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.673E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -6.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8008
   Biowin2 (Non-Linear Model)     :   0.7039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1099
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7591
 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):  0.000129 Pa (9.65E-007 mm Hg)
  Log Koa (Koawin est  ): 11.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.0436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5668 E-12 cm3/molecule-sec
      Half-Life =     1.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.241E+005
      Log Koc:  5.094 

 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 = 2.440 (BCF = 275.2)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.857E+004  hours   (2024 days)
    Half-Life from Model Lake :   5.3E+005  hours   (2.208E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.145           30           1000       
   Water     7.91            900          1000       
   Soil      65.9            1.8e+003     1000       
   Sediment  26              8.1e+003     0          
     Persistence Time: 2.13e+003 hr

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