ChemSpider 2D Image | 6-Methoxycoumaran-3-one | C9H8O3

6-Methoxycoumaran-3-one

  • Molecular FormulaC9H8O3
  • Average mass164.158 Da
  • Monoisotopic mass164.047348 Da
  • ChemSpider ID508821

More details:

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

15832-09-4 [RN]
3(2H)-Benzofuranone, 6-methoxy- [ACD/Index Name]
6-Methoxy-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
6-Methoxy-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
6-Méthoxy-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
6-methoxybenzofuran-3(2H)-one
6-METHOXY-BENZOFURAN-3-ONE
6-Methoxycoumaran-3-one
MFCD02257681 [MDL number]
2,5-dihydroxy-Benzonitrile
More...

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

AM-807/25099016 [DBID]
CCRIS 4693 [DBID]
ZINC02028097 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 313.0±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 134.1±14.0 °C
Index of Refraction: 1.563
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.70
ACD/KOC (pH 5.5): 189.85
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.70
ACD/KOC (pH 7.4): 189.85
Polar Surface Area: 36 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 130.1±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00299  (Modified Grain method)
    Subcooled liquid VP: 0.00747 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):  5809
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3812.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-008  atm-m3/mole
   Group Method:   1.04E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -5.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9400
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7767
   Biowin6 (MITI Non-Linear Model):   0.8678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3143
 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):  0.996 Pa (0.00747 mm Hg)
  Log Koa (Koawin est  ): 6.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-006 
       Octanol/air (Koa) model:  1.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.000101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5643 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.08
      Log Koc:  1.178 

 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 = -0.591 (BCF = 0.2562)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9297  hours   (387.4 days)
    Half-Life from Model Lake : 1.015E+005  hours   (4230 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0924          1.26         1000       
   Water     45.4            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 653 hr

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