ChemSpider 2D Image | 1-Benzofuran-2-ylmethanol | C9H8O2

1-Benzofuran-2-ylmethanol

  • Molecular FormulaC9H8O2
  • Average mass148.159 Da
  • Monoisotopic mass148.052429 Da
  • ChemSpider ID2056582

More details:






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

1-Benzofuran-2-ylmethanol [ACD/IUPAC Name]
1-Benzofuran-2-ylmethanol [German] [ACD/IUPAC Name]
1-Benzofuran-2-ylméthanol [French] [ACD/IUPAC Name]
2-Benzofuranmethanol [ACD/Index Name]
55038-01-2 [RN]
MFCD00673995 [MDL number]
(1-Benzofuran-2-yl)methanol
(2-benzofuryl)methanol
(benzofuran-2-yl) methanol
(Benzofuran-2-yl)methanol
More...

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

e2 [DBID]
SDCCGMLS-0065939.P001 [DBID]
ZINC00158631 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 273.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 119.1±20.4 °C
Index of Refraction: 1.632
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.16
ACD/KOC (pH 5.5): 169.91
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.16
ACD/KOC (pH 7.4): 169.91
Polar Surface Area: 33 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 120.2±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.0004 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):  1.032e+004
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8572.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.136E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -6.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8357
   Biowin2 (Non-Linear Model)     :   0.8831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0317  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7634  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4179
   Biowin6 (MITI Non-Linear Model):   0.4326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4844
 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):  0.0533 Pa (0.0004 mm Hg)
  Log Koa (Koawin est  ): 7.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-005 
       Octanol/air (Koa) model:  1.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00203 
       Mackay model           :  0.00448 
       Octanol/air (Koa) model:  0.000943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0939 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.3
      Log Koc:  1.975 

 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 = -0.102 (BCF = 0.7913)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.362E+004  hours   (1401 days)
    Half-Life from Model Lake : 3.668E+005  hours   (1.528E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.184           2.67         1000       
   Water     32.7            360          1000       
   Soil      67              720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 477 hr




                    

Click to predict properties on the Chemicalize site






Advertisement