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Search term: MF = 'C_{12}H_{8}O_{3}S'
ChemSpider 2D Image | 4-Formylphenyl 2-thiophenecarboxylate | C12H8O3S

4-Formylphenyl 2-thiophenecarboxylate

  • Molecular FormulaC12H8O3S
  • Average mass232.255 Da
  • Monoisotopic mass232.019409 Da
  • ChemSpider ID2368639

More details:

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

2-Thiophènecarboxylate de 4-formylphényle [French] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid, 4-formylphenyl ester [ACD/Index Name]
331948-76-6 [RN]
4-Formylphenyl 2-thiophenecarboxylate [ACD/IUPAC Name]
4-Formylphenyl thiophene-2-carboxylate
4-Formylphenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
Thiophene-2-carboxylic acid 4-formyl-phenyl ester
(4-formylphenyl) thiophene-2-carboxylate
AC1MJME5
AGN-PC-0KPFO6
More...

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

AG-690/11668706 [DBID]
BAS 00665273 [DBID]
MFCD01072801 [DBID]
ZINC02572316 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 391.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 190.6±22.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 123.38
    ACD/KOC (pH 5.5): 1092.76
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 123.38
    ACD/KOC (pH 7.4): 1092.76
    Polar Surface Area: 72 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 174.0±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 9.95E-005 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):  184.4
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  530.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.088E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -6.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0958
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8484  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8338
   Biowin6 (MITI Non-Linear Model):   0.8643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4625
 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):  0.0133 Pa (9.95E-005 mm Hg)
  Log Koa (Koawin est  ): 8.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0081 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2919 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181
      Log Koc:  2.258 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.448E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.541  days   
  Kb Half-Life at pH 7:      55.409  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.288 (BCF = 19.43)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.128E+004  hours   (2137 days)
    Half-Life from Model Lake : 5.596E+005  hours   (2.332E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.231           9.76         1000       
   Water     20.4            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.162           3.24e+003    0          
     Persistence Time: 646 hr

    Click to predict properties on the Chemicalize site


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