ChemSpider 2D Image | 2-Methyl-3-thiophenecarbaldehyde | C6H6OS

2-Methyl-3-thiophenecarbaldehyde

  • Molecular FormulaC6H6OS
  • Average mass126.176 Da
  • Monoisotopic mass126.013931 Da
  • ChemSpider ID461373

More details:

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

2-Methyl-3-thiophencarbaldehyd [German] [ACD/IUPAC Name]
2-Methyl-3-thiophenecarbaldehyde [ACD/IUPAC Name]
2-Méthyl-3-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
2-Methylthiophene-3-carbaldehyde
2-Methylthiophene-3-carboxaldehyde
3-Thiophenecarboxaldehyde, 2-methyl- [ACD/Index Name]
84815-20-3 [RN]
[84815-20-3] [RN]
2-METHYL THIOPHENE-3-CARBOXALDEHYDE
2-methyl-3-formylthiophene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 201.8±20.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 80.1±9.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 36.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.34
    ACD/KOC (pH 5.5): 210.24
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.34
    ACD/KOC (pH 7.4): 210.24
    Polar Surface Area: 45 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 106.9±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.18  (Modified Grain method)
    Subcooled liquid VP: 0.19 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):  1600
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4541.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -3.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0268
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8061
   Biowin6 (MITI Non-Linear Model):   0.8979
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3960
 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):  25.3 Pa (0.19 mm Hg)
  Log Koa (Koawin est  ): 5.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  8.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-006 
       Mackay model           :  9.47E-006 
       Octanol/air (Koa) model:  7.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9396 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.29
      Log Koc:  1.467 

 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 = 0.900 (BCF = 7.94)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      82.84  hours   (3.452 days)
    Half-Life from Model Lake :      997.9  hours   (41.58 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            11.2         1000       
   Water     30.7            360          1000       
   Soil      68              720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 415 hr

    Click to predict properties on the Chemicalize site


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