ChemSpider 2D Image | 1-(Naphtho[2,1-b]furan-2-yl)ethanone | C14H10O2

1-(Naphtho[2,1-b]furan-2-yl)ethanone

  • Molecular FormulaC14H10O2
  • Average mass210.228 Da
  • Monoisotopic mass210.068085 Da
  • ChemSpider ID1221902

More details:

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

1-(Naphtho[2,1-b]furan-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(Naphtho[2,1-b]furan-2-yl)ethanone [ACD/IUPAC Name]
1-(Naphto[2,1-b]furan-2-yl)éthanone [French] [ACD/IUPAC Name]
49841-22-7 [RN]
Ethanone, 1-naphtho[2,1-b]furan-2-yl- [ACD/Index Name]
[49841-22-7] [RN]
1-(Naphtho[2,1-b]furan-2-yl)ethan-1-one
1-{NAPHTHO[2,1-B]FURAN-2-YL}ETHAN-1-ONE
1-{NAPHTHO[2,1-B]FURAN-2-YL}ETHANONE
1-benzo[e][1]benzofuran-2-ylethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01393539 [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: 366.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 173.5±13.1 °C
    Index of Refraction: 1.670
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 172.20
    ACD/KOC (pH 5.5): 1387.29
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 172.20
    ACD/KOC (pH 7.4): 1387.29
    Polar Surface Area: 30 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 48.6±3.0 dyne/cm
    Molar Volume: 172.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  6.168
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.561E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -5.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6543
   Biowin2 (Non-Linear Model)     :   0.3942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2624
   Biowin6 (MITI Non-Linear Model):   0.1359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3034
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 8.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  9.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.00723 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5715 E-12 cm3/molecule-sec
      Half-Life =     1.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3153
      Log Koc:  3.499 

 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 = 0.884 (BCF = 7.65)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9100  hours   (379.2 days)
    Half-Life from Model Lake :  9.94E+004  hours   (4142 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.439           46.1         1000       
   Water     14.7            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.469           8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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