ChemSpider 2D Image | 1-(thiophen-3-yl)ethanol | C6H8OS

1-(thiophen-3-yl)ethanol

  • Molecular FormulaC6H8OS
  • Average mass128.192 Da
  • Monoisotopic mass128.029587 Da
  • ChemSpider ID10515169

More details:

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

1-(3-Thienyl)ethanol [German] [ACD/IUPAC Name]
1-(3-Thiényl)éthanol [French] [ACD/IUPAC Name]
1-(thiophen-3-yl)ethanol
14861-60-0 [RN]
1-(thiophen-3-yl)ethan-1-ol
1-(THIOPHEN-3-YL)ETHANOL|1-(THIOPHEN-3-YL)ETHAN-1-OL
13781-67-4 [RN]
MFCD12153579
Thiophene-3-ethanol

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 217.9±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 85.6±20.4 °C
    Index of Refraction: 1.563
    Molar Refractivity: 35.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 0.96
    ACD/BCF (pH 5.5): 3.17
    ACD/KOC (pH 5.5): 79.50
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 3.17
    ACD/KOC (pH 7.4): 79.50
    Polar Surface Area: 48 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 110.0±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0267  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7064
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.375E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7922  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5072
   Biowin6 (MITI Non-Linear Model):   0.6157
 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):  3.25 Pa (0.0244 mm Hg)
  Log Koa (Koawin est  ): 6.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-007 
       Octanol/air (Koa) model:  7.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-005 
       Mackay model           :  7.38E-005 
       Octanol/air (Koa) model:  6.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7069 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-005 (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 = -0.339 (BCF = 0.4584)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4223  hours   (176 days)
    Half-Life from Model Lake : 4.617E+004  hours   (1924 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.799           8.64         1000       
   Water     38.6            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0842          3.24e+003    0          
     Persistence Time: 411 hr

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