ChemSpider 2D Image | 3-[Hydroxy(4-methylphenyl)methyl]-1-benzofuran-5-ol | C16H14O3

3-[Hydroxy(4-methylphenyl)methyl]-1-benzofuran-5-ol

  • Molecular FormulaC16H14O3
  • Average mass254.281 Da
  • Monoisotopic mass254.094299 Da
  • ChemSpider ID3573380

More details:

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

3-[Hydroxy(4-methylphenyl)methyl]-1-benzofuran-5-ol [ACD/IUPAC Name]
3-[Hydroxy(4-methylphenyl)methyl]-1-benzofuran-5-ol [German] [ACD/IUPAC Name]
3-[Hydroxy(4-méthylphényl)méthyl]-1-benzofuran-5-ol [French] [ACD/IUPAC Name]
3-Benzofuranmethanol, 5-hydroxy-α-(4-methylphenyl)- [ACD/Index Name]
3-[(S)-hydroxy-(4-methylphenyl)methyl]-1-benzofuran-5-ol
3-[hydroxy-(4-methylphenyl)methyl]-1-benzofuran-5-ol
859139-18-7 [RN]
AGN-PC-0JXX5F
MCULE-5215607985
MolPort-002-522-426
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 369.9±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 177.5±22.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 74.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.01
    ACD/KOC (pH 5.5): 1058.45
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.48
    ACD/KOC (pH 7.4): 1044.71
    Polar Surface Area: 54 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 198.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-009  (Modified Grain method)
    Subcooled liquid VP: 8.13E-008 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):  400.5
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  767.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -11.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9557
   Biowin2 (Non-Linear Model)     :   0.8809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2785
   Biowin6 (MITI Non-Linear Model):   0.1428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0526
 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):  1.08E-005 Pa (8.13E-008 mm Hg)
  Log Koa (Koawin est  ): 14.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3315 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9294
      Log Koc:  3.968 

 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 = 1.208 (BCF = 16.16)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.763E+009  hours   (1.985E+008 days)
    Half-Life from Model Lake : 5.196E+010  hours   (2.165E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       4.58e-005       1.2          1000       
   Water     16.3            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.505           3.24e+003    0          
     Persistence Time: 781 hr

    Click to predict properties on the Chemicalize site


    Advertisement