ChemSpider 2D Image | Naphtho(2,1-b)furan-2(1H)-one | C12H8O2

Naphtho(2,1-b)furan-2(1H)-one

  • Molecular FormulaC12H8O2
  • Average mass184.191 Da
  • Monoisotopic mass184.052429 Da
  • ChemSpider ID70434

More details:

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

Naphtho(2,1-b)furan-2(1H)-one
Naphtho[2,1-b]furan-2(1H)-on [German] [ACD/IUPAC Name]
Naphtho[2,1-b]furan-2(1H)-one [ACD/Index Name] [ACD/IUPAC Name]
Naphto[2,1-b]furan-2(1H)-one [French] [ACD/IUPAC Name]
[4352-63-0] [RN]
1,2-Dihydro-2-oxonaphtho[2,1-b]furan
1H,2H-NAPHTHO[2,1-B]FURAN-2-ONE
1H-benzo[e][1]benzofuran-2-one
1H-Naphtho[2,1-b]furan-2-one
2-Hydroxy-1-naphthaleneacetic acid lactone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 366.2±17.0 °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: 153.3±18.4 °C
    Index of Refraction: 1.687
    Molar Refractivity: 53.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.43
    ACD/BCF (pH 5.5): 41.76
    ACD/KOC (pH 5.5): 503.17
    ACD/LogD (pH 7.4): 2.43
    ACD/BCF (pH 7.4): 41.76
    ACD/KOC (pH 7.4): 503.17
    Polar Surface Area: 26 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 140.2±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  2040
       log Kow used: 1.65 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  361 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.407 mg/L
    Wat Sol (Exper. database match) =  361.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.210E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -4.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8887
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8575  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7424  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5015
   Biowin6 (MITI Non-Linear Model):   0.5623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3136
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 5.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  1.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  9.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7739 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.181 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  898.1
      Log Koc:  2.953 

 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 = 0.572 (BCF = 3.732)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      343.9  hours   (14.33 days)
    Half-Life from Model Lake :       3865  hours   (161.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            10.4         1000       
   Water     36.2            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.094           3.24e+003    0          
     Persistence Time: 393 hr

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