ChemSpider 2D Image | 2H-Naphtho(1,8-bc)furan-2-one | C11H6O2

2H-Naphtho(1,8-bc)furan-2-one

  • Molecular FormulaC11H6O2
  • Average mass170.164 Da
  • Monoisotopic mass170.036774 Da
  • ChemSpider ID71242

More details:

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

(1H,2H)1-Oxaacenaphthylene-2-one
226-050-5 [EINECS]
2H-Naphtho(1,8-bc)furan-2-one
2H-Naphtho[1,8-bc]furan-2-on [German] [ACD/IUPAC Name]
2H-Naphtho[1,8-bc]furan-2-one [ACD/Index Name] [ACD/IUPAC Name]
2H-Naphto[1,8-bc]furan-2-one [French] [ACD/IUPAC Name]
5247-85-8 [RN]
[5247-85-8] [RN]
2,3-Dimethylbenzaldehyde [ACD/IUPAC Name]
2-oxatricyclo[6.3.1.0,4,12]dodeca-1(12),4,6,8,10-pentaen-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 325.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 134.4±16.1 °C
Index of Refraction: 1.728
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.29
ACD/KOC (pH 5.5): 1111.15
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.29
ACD/KOC (pH 7.4): 1111.15
Polar Surface Area: 26 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 122.4±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  304.2
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.298E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -3.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8407
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9633  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5989
   Biowin6 (MITI Non-Linear Model):   0.6857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4354
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 5.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  2.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  2.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6534 E-12 cm3/molecule-sec
      Half-Life =     0.918 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  497.1
      Log Koc:  2.696 

 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 = 0.377 (BCF = 2.384)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      135.6  hours   (5.648 days)
    Half-Life from Model Lake :       1588  hours   (66.18 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.33            22           1000       
   Water     39.3            360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0889          3.24e+003    0          
     Persistence Time: 374 hr

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