ChemSpider 2D Image | 3-Methoxythiophene | C5H6OS

3-Methoxythiophene

  • Molecular FormulaC5H6OS
  • Average mass114.165 Da
  • Monoisotopic mass114.013931 Da
  • ChemSpider ID123684

More details:

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

17573-92-1 [RN]
3-Methoxythiophen [German] [ACD/IUPAC Name]
3-Methoxythiophene [ACD/IUPAC Name]
3-Méthoxythiophène [French] [ACD/IUPAC Name]
Methyl 3-thienyl ether
MFCD00043894 [MDL number]
Thiophene, 3-methoxy- [ACD/Index Name]
[17573-92-1] [RN]
113451-59-5 [RN]
193533-92-5 [RN]
More...

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

374024_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00389817 [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: 155.7±0.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 49.4±0.0 °C
Index of Refraction: 1.521
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.94
ACD/KOC (pH 5.5): 241.07
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.94
ACD/KOC (pH 7.4): 241.07
Polar Surface Area: 37 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 102.9±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2540
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2299.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -2.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8251
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5928
   Biowin6 (MITI Non-Linear Model):   0.7176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6482
 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):  305 Pa (2.29 mm Hg)
  Log Koa (Koawin est  ): 4.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-009 
       Octanol/air (Koa) model:  2.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-007 
       Mackay model           :  7.86E-007 
       Octanol/air (Koa) model:  2.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9321 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.212 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.7E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.86
      Log Koc:  1.805 

 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 = 0.758 (BCF = 5.734)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.706  hours
    Half-Life from Model Lake :      140.9  hours   (5.872 days)

 Removal In Wastewater Treatment:
    Total removal:               9.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                7.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.69            2.42         1000       
   Water     34.8            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 272 hr

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