ChemSpider 2D Image | 2-Benzofuran | C8H6O

2-Benzofuran

  • Molecular FormulaC8H6O
  • Average mass118.133 Da
  • Monoisotopic mass118.041862 Da
  • ChemSpider ID9553388

More details:






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

270-75-7 [RN]
2-Benzofuran [ACD/IUPAC Name]
2-Benzofuran [German] [ACD/IUPAC Name]
2-Benzofurane [French] [ACD/IUPAC Name]
Benzo[c]furan
Isobenzofuran [ACD/Index Name]
T56 COJ [WLN]
MFCD18450801
イソベンゾフラン [Japanese]

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

CHEBI:35261 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 190.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 68.4±5.6 °C
Index of Refraction: 1.600
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.21
ACD/KOC (pH 5.5): 653.85
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.21
ACD/KOC (pH 7.4): 653.85
Polar Surface Area: 13 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 106.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.393  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  692.3
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.824E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -1.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4100
   Biowin6 (MITI Non-Linear Model):   0.4591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  47.9 Pa (0.359 mm Hg)
  Log Koa (Koawin est  ): 4.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-008 
       Octanol/air (Koa) model:  3.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-006 
       Mackay model           :  5.01E-006 
       Octanol/air (Koa) model:  3.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3000 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.64E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 1.255 (BCF = 17.98)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000525 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.321  hours
    Half-Life from Model Lake :      116.5  hours   (4.853 days)

 Removal In Wastewater Treatment:
    Total removal:              21.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:               18.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.83            6.88         1000       
   Water     26.2            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 287 hr




                    

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