ChemSpider 2D Image | 2-(2-Thienyl)ethanol | C6H8OS

2-(2-Thienyl)ethanol

  • Molecular FormulaC6H8OS
  • Average mass128.192 Da
  • Monoisotopic mass128.029587 Da
  • ChemSpider ID71719

More details:

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

2-(2-HYDROXYETHYL)THIOPHENE
2-(2-Thienyl) ethanol
2-(2-Thienyl)ethanol [ACD/IUPAC Name]
2-(2-Thienyl)ethanol [German] [ACD/IUPAC Name]
2-(2-Thiényl)éthanol [French] [ACD/IUPAC Name]
2-(thiophen-2-yl)ethan-1-ol
2-(thiophen-2-yl)ethanol
226-452-0 [EINECS]
2-Thiopheneethanol [ACD/Index Name]
5402-55-1 [RN]
More...

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

MFCD00005462 [DBID]
95488_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC 5136 [DBID]
NSC5136 [DBID]
T27855_ALDRICH [DBID]
ZINC00391955 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 223.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 101.1±0.0 °C
Index of Refraction: 1.568
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.67
ACD/KOC (pH 5.5): 120.57
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.67
ACD/KOC (pH 7.4): 120.57
Polar Surface Area: 48 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 109.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00657  (Modified Grain method)
    Subcooled liquid VP: 0.00849 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):  6114
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27783 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       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]:  1.813E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8999
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5103
   Biowin6 (MITI Non-Linear Model):   0.6212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5868
 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):  1.13 Pa (0.00849 mm Hg)
  Log Koa (Koawin est  ): 6.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-006 
       Octanol/air (Koa) model:  9.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.57E-005 
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  7.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9903 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.427 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.66
      Log Koc:  1.195 

 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 = -0.282 (BCF = 0.5222)
       log Kow used: 1.39 (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:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.801           8.86         1000       
   Water     37.6            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0847          3.24e+003    0          
     Persistence Time: 417 hr

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