ChemSpider 2D Image | XM8135000 | C5H4OS


  • Molecular FormulaC5H4OS
  • Average mass112.150 Da
  • Monoisotopic mass111.998283 Da
  • ChemSpider ID7086

More details:

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

202-629-8 [EINECS]
2-Thiophencarbaldehyd [German] [ACD/IUPAC Name]
2-Thiophenecarbaldehyde [ACD/IUPAC Name]
2-Thiophènecarbaldéhyde [French] [ACD/IUPAC Name]
2-Thiophenecarboxaldehyde [ACD/Index Name]
98-03-3 [RN]

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

MFCD00005429 [DBID]
1733700 [DBID]
88980_FLUKA [DBID]
AI3-16611 [DBID]
MFCD00000948 [DBID]
NSC 2162 [DBID]
NSC2162 [DBID]
ZINC00158751 [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: 198.0±13.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.4±3.0 kJ/mol
    Flash Point: 77.8±0.0 °C
    Index of Refraction: 1.610
    Molar Refractivity: 31.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.84
    ACD/KOC (pH 5.5): 91.11
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.84
    ACD/KOC (pH 7.4): 91.11
    Polar Surface Area: 45 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 90.6±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) =  1.53
        Log Kow (Exper. database match) =  1.02
           Exper. Ref:  Hansch,C et al. (1995)
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  191.33  (Adapted Stein & Brown method)
        Melting Pt (deg C):  9.82  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.419  (Mean VP of Antoine & Grain methods)
        BP  (exp database):  197 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1.44e+004
           log Kow used: 1.02 (expkow database)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  13533 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.30E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.294E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.02  (exp database)
      Log Kaw used:  -3.525  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.545
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9788
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9737  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8826  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8146
       Biowin6 (MITI Non-Linear Model):   0.9162
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6724
     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):  51.1 Pa (0.383 mm Hg)
      Log Koa (Koawin est  ): 4.545
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.87E-008 
           Octanol/air (Koa) model:  8.61E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.12E-006 
           Mackay model           :  4.7E-006 
           Octanol/air (Koa) model:  6.89E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  21.7118 E-12 cm3/molecule-sec
          Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.912 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 3.41E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  17.71
          Log Koc:  1.248 
     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 = 0.085 (BCF = 1.217)
           log Kow used: 1.02 (expkow database)
     Volatilization from Water:
        Henry LC:  7.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      86.02  hours   (3.584 days)
        Half-Life from Model Lake :       1027  hours   (42.8 days)
     Removal In Wastewater Treatment:
        Total removal:               2.29  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  percent
        Total to Air:                0.41  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.59            11.8         1000       
       Water     43.8            360          1000       
       Soil      54.6            720          1000       
       Sediment  0.088           3.24e+003    0          
         Persistence Time: 345 hr

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