ChemSpider 2D Image | naphtho(1,2-b)furan | C12H8O

naphtho(1,2-b)furan

  • Molecular FormulaC12H8O
  • Average mass168.191 Da
  • Monoisotopic mass168.057510 Da
  • ChemSpider ID60799

More details:

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

234-03-7 [RN]
naphtho(1,2-b)furan
Naphtho[1,2-b]furan [ACD/Index Name] [ACD/IUPAC Name]
Naphtho[1,2-b]furan [German] [ACD/IUPAC Name]
Naphto[1,2-b]furane [French] [ACD/IUPAC Name]
"NAPHTHO[1,2-B]FURAN"
205-940-7 [EINECS]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 293.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 139.7±5.5 °C
Index of Refraction: 1.699
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 369.66
ACD/KOC (pH 5.5): 2396.85
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 369.66
ACD/KOC (pH 7.4): 2396.85
Polar Surface Area: 13 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 140.5±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000549  (Modified Grain method)
    Subcooled liquid VP: 0.00162 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):  3.273
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.712E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -2.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2775
   Biowin6 (MITI Non-Linear Model):   0.2028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  0.216 Pa (0.00162 mm Hg)
  Log Koa (Koawin est  ): 6.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-005 
       Octanol/air (Koa) model:  6.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000501 
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  4.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0000 E-12 cm3/molecule-sec
      Half-Life =     1.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.160 (BCF = 144.7)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.15  hours
    Half-Life from Model Lake :        285  hours   (11.87 days)

 Removal In Wastewater Treatment:
    Total removal:              20.72  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.31  percent
    Total to Air:                2.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.04            42.8         1000       
   Water     21.7            360          1000       
   Soil      73.8            720          1000       
   Sediment  1.49            3.24e+003    0          
     Persistence Time: 466 hr

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