ChemSpider 2D Image | MFCD08457406 | C6H8OS

MFCD08457406

  • Molecular FormulaC6H8OS
  • Average mass128.192 Da
  • Monoisotopic mass128.029587 Da
  • ChemSpider ID14077234

More details:

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

(5-Methyl-3-thienyl)methanol [ACD/IUPAC Name]
(5-Methyl-3-thienyl)methanol [German] [ACD/IUPAC Name]
(5-Méthyl-3-thiényl)méthanol [French] [ACD/IUPAC Name]
(5-methylthiophen-3-yl)methanol
3-Thiophenemethanol, 5-methyl- [ACD/Index Name]
MFCD08457406
(5-methyl-3-thienyl)methan-1-ol
(5-methylthien-3-yl)methanol
(5-Methyl-thiophen-3-yl)-methanol
207277-11-0 [RN]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 220.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 87.4±23.2 °C
Index of Refraction: 1.573
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.67
ACD/KOC (pH 5.5): 120.48
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.67
ACD/KOC (pH 7.4): 120.48
Polar Surface Area: 48 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 109.0±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00666  (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):  5474
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28539 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 :   1.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.715
      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)    :   0.4941
   Biowin6 (MITI Non-Linear Model):   0.5627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3989
 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):  1.13 Pa (0.00849 mm Hg)
  Log Koa (Koawin est  ): 6.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-006 
       Octanol/air (Koa) model:  1.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.57E-005 
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  0.000102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3655 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.964 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    :  13.75
      Log Koc:  1.138 

 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 = -0.239 (BCF = 0.5769)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5100  hours   (212.5 days)
    Half-Life from Model Lake : 5.573E+004  hours   (2322 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.419           3.93         1000       
   Water     37.8            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 403 hr

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