ChemSpider 2D Image | 2-(1-Hydroxy-5-methyl-4-hexen-1-yl)-1-benzofuran-5-ol | C15H18O3

2-(1-Hydroxy-5-methyl-4-hexen-1-yl)-1-benzofuran-5-ol

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID8785796

More details:

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

197971-79-2 [RN]
2-(1-Hydroxy-5-methyl-4-hexen-1-yl)-1-benzofuran-5-ol [ACD/IUPAC Name]
2-(1-Hydroxy-5-methyl-4-hexen-1-yl)-1-benzofuran-5-ol [German] [ACD/IUPAC Name]
2-(1-Hydroxy-5-méthyl-4-hexén-1-yl)-1-benzofuran-5-ol [French] [ACD/IUPAC Name]
2-Benzofuranmethanol, 5-hydroxy-α-(4-methyl-3-penten-1-yl)- [ACD/Index Name]
2-(1-hydroxy-5-methylhex-4-en-1-yl)-1-benzofuran-5-ol
5-Hydroxy-2-(1'-hydroxy-5'-methyl-4'-hexenyl)benzofuran
5-Hydroxy-2-(1-hydroxy-5-methyl-4-hexenyl)benzofuran
5-Hydroxy-a-(4-methyl-3-pentenyl)-2-benzofuranmethanol, 9CI

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 414.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 204.6±27.3 °C
Index of Refraction: 1.600
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 239.83
ACD/KOC (pH 5.5): 1758.41
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.91
ACD/KOC (pH 7.4): 1736.98
Polar Surface Area: 54 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 211.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-008  (Modified Grain method)
    Subcooled liquid VP: 4.62E-007 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):  155.6
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1480 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 :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.603E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9048
   Biowin2 (Non-Linear Model)     :   0.8231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8712  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3337
   Biowin6 (MITI Non-Linear Model):   0.1942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5202
 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):  6.16E-005 Pa (4.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0487 
       Octanol/air (Koa) model:  3.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.638 
       Mackay model           :  0.796 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.3656 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.811 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.717 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4517
      Log Koc:  3.655 

 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 = 1.619 (BCF = 41.55)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.351E+007  hours   (3.063E+006 days)
    Half-Life from Model Lake : 8.019E+008  hours   (3.341E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.000646        0.367        1000       
   Water     15.9            360          1000       
   Soil      82.6            720          1000       
   Sediment  1.5             3.24e+003    0          
     Persistence Time: 783 hr

Click to predict properties on the Chemicalize site


Advertisement