ChemSpider 2D Image | (1R)-1-(2-Furyl)ethanol | C6H8O2

(1R)-1-(2-Furyl)ethanol

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID557332

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1R)-1-(2-Furyl)ethanol [ACD/IUPAC Name]
(1R)-1-(2-Furyl)ethanol [German] [ACD/IUPAC Name]
(1R)-1-(2-Furyl)éthanol [French] [ACD/IUPAC Name]
(1R)-1-(Furan-2-yl)ethan-1-ol [ACD/IUPAC Name]
(R)-1-(2-Furyl)ethanol
(R)-1-(Furan-2-yl)ethan-1-ol [ACD/IUPAC Name]
(R)-1-(Furan-2-yl)ethanol
(αR)-α-Methyl-2-furanmethanol
27948-61-4 [RN]
2-Furanmethanol, α-methyl-, (αR)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

48186_FLUKA [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: 162.5±0.0 °C at 760 mmHg
    Vapour Pressure: 1.5±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 42.2±3.0 kJ/mol
    Flash Point: 34.6±20.4 °C
    Index of Refraction: 1.486
    Molar Refractivity: 29.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.99
    ACD/KOC (pH 5.5): 56.96
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.99
    ACD/KOC (pH 7.4): 56.96
    Polar Surface Area: 33 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 36.1±3.0 dyne/cm
    Molar Volume: 103.3±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.666  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  162.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.347e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7822e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -4.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8529
   Biowin2 (Non-Linear Model)     :   0.9265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1113  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8154  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5550
   Biowin6 (MITI Non-Linear Model):   0.7181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6361
 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):  79.2 Pa (0.594 mm Hg)
  Log Koa (Koawin est  ): 5.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-008 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.03E-006 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1822 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.4
      Log Koc:  1.127 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2154  hours   (89.74 days)
    Half-Life from Model Lake : 2.358E+004  hours   (982.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.336           2.49         1000       
   Water     44.7            360          1000       
   Soil      54.9            720          1000       
   Sediment  0.0874          3.24e+003    0          
     Persistence Time: 357 hr

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