ChemSpider 2D Image | 5-Methoxy-2-thiophenecarbaldehyde | C6H6O2S

5-Methoxy-2-thiophenecarbaldehyde

  • Molecular FormulaC6H6O2S
  • Average mass142.176 Da
  • Monoisotopic mass142.008850 Da
  • ChemSpider ID13500135

More details:

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

2-Thiophenecarboxaldehyde, 5-methoxy- [ACD/Index Name]
5-Methoxy-2-thiophencarbaldehyd [German] [ACD/IUPAC Name]
5-Methoxy-2-thiophenecarbaldehyde [ACD/IUPAC Name]
5-Méthoxy-2-thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
[35087-46-8] [RN]
35087-46-8 [RN]
5-Methoxythiophene-2-carbaldehyde
MFCD13659398 [MDL number]

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

CCRIS 4693 [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: 255.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 108.0±21.8 °C
    Index of Refraction: 1.579
    Molar Refractivity: 38.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.68
    ACD/KOC (pH 5.5): 120.74
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.68
    ACD/KOC (pH 7.4): 120.74
    Polar Surface Area: 55 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 42.3±3.0 dyne/cm
    Molar Volume: 114.6±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0556  (Modified Grain method)
    Subcooled liquid VP: 0.0707 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):  3449
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8073.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.016E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -4.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0964
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8492  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9164  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9126
   Biowin6 (MITI Non-Linear Model):   0.9398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8662
 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):  9.43 Pa (0.0707 mm Hg)
  Log Koa (Koawin est  ): 6.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-007 
       Octanol/air (Koa) model:  5.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  4.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3185 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.61
      Log Koc:  1.101 

 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 = 0.541 (BCF = 3.473)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1617  hours   (67.38 days)
    Half-Life from Model Lake : 1.774E+004  hours   (739.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.559           4.91         1000       
   Water     36.5            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0924          3.24e+003    0          
     Persistence Time: 397 hr

    Click to predict properties on the Chemicalize site


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