ChemSpider 2D Image | 5-Methoxybenzofuran | C9H8O2

5-Methoxybenzofuran

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID24169

More details:

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

13391-28-1 [RN]
5-Methoxy-1-benzofuran [ACD/IUPAC Name]
5-Methoxy-1-benzofuran [German] [ACD/IUPAC Name]
5-Méthoxy-1-benzofurane [French] [ACD/IUPAC Name]
5-Methoxybenzofuran
Benzofuran, 5-methoxy- [ACD/Index Name]
"BENZOFURAN, 5-METHOXY-"
"BENZOFURAN, 5-METHOXY-"|5-METHOXY-1-BENZOFURAN
(3-methoxyphenyl)-phenylmethanol
??5-methoxybenzofuran
More...

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

BRN 0116721 [DBID]
CCRIS 4693 [DBID]
MFCD00079770 [DBID]
NSC 149953 [DBID]
NSC149953 [DBID]
R 7236 [DBID]
ZINC01744453 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 218.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 99.1±8.8 °C
Index of Refraction: 1.575
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.22
ACD/KOC (pH 5.5): 436.33
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.22
ACD/KOC (pH 7.4): 436.33
Polar Surface Area: 22 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 130.3±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0435  (Modified Grain method)
    Subcooled liquid VP: 0.0513 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):  447.7
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -2.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8089
   Biowin2 (Non-Linear Model)     :   0.9590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8136  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5081
   Biowin6 (MITI Non-Linear Model):   0.5477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4574
 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):  6.84 Pa (0.0513 mm Hg)
  Log Koa (Koawin est  ): 5.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-007 
       Octanol/air (Koa) model:  8.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-005 
       Mackay model           :  3.51E-005 
       Octanol/air (Koa) model:  6.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.1
      Log Koc:  2.851 

 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 = 1.317 (BCF = 20.75)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.23  hours   (1.01 days)
    Half-Life from Model Lake :      366.4  hours   (15.27 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.16            1.28         1000       
   Water     25.7            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.218           3.24e+003    0          
     Persistence Time: 426 hr

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