ChemSpider 2D Image | 4,5-Dimethyl-2-thiophenecarbaldehyde | C7H8OS

4,5-Dimethyl-2-thiophenecarbaldehyde

  • Molecular FormulaC7H8OS
  • Average mass140.203 Da
  • Monoisotopic mass140.029587 Da
  • ChemSpider ID2015689

More details:

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

2-Thiophenecarboxaldehyde, 4,5-dimethyl- [ACD/Index Name]
4,5-Dimethyl-2-thiophencarbaldehyd [German] [ACD/IUPAC Name]
4,5-Dimethyl-2-thiophenecarbaldehyde [ACD/IUPAC Name]
4,5-Diméthyl-2-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
4,5-dimethylthiophene-2-carbaldehyde
4,5-DIMETHYLTHIOPHENE-2-CARBOXALDEHYDE
5928-48-3 [RN]
MFCD02093897 [MDL number]
2,3-Dimethyl-5-formylthiophene
2,3-Dimethylthiophene-5-carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

668354_ALDRICH [DBID]
ZINC02389352 [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: 235.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 92.2±13.2 °C
Index of Refraction: 1.581
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.44
ACD/KOC (pH 5.5): 291.17
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.44
ACD/KOC (pH 7.4): 291.17
Polar Surface Area: 45 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 123.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0573  (Modified Grain method)
    Subcooled liquid VP: 0.0733 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):  479
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1505.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -3.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0748
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7620  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7976
   Biowin6 (MITI Non-Linear Model):   0.8761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1197
 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):  9.77 Pa (0.0733 mm Hg)
  Log Koa (Koawin est  ): 6.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-007 
       Octanol/air (Koa) model:  2.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-005 
       Mackay model           :  2.46E-005 
       Octanol/air (Koa) model:  2.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6194 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.43
      Log Koc:  1.676 

 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 = 1.321 (BCF = 20.95)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.19  hours   (3.3 days)
    Half-Life from Model Lake :      963.2  hours   (40.13 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.41  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.797           7.87         1000       
   Water     26.4            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.228           3.24e+003    0          
     Persistence Time: 444 hr

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