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ChemSpider 2D Image | 3-Ethoxy-2-thiophenecarboxylic acid | C7H8O3S

3-Ethoxy-2-thiophenecarboxylic acid

  • Molecular FormulaC7H8O3S
  • Average mass172.202 Da
  • Monoisotopic mass172.019409 Da
  • ChemSpider ID2057928

More details:






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

2-Thiophenecarboxylic acid, 3-ethoxy- [ACD/Index Name]
3-Ethoxy-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-Ethoxy-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-Ethoxythiophene-2-Carboxylic Acid
Acide 3-éthoxy-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
139926-23-1 [RN]
'139926-23-1
2-Thiophenecarboxylicacid, 3-ethoxy-
2-Thiophenecarboxylicacid,3-ethoxy-
3-Ethoxy-2-thiophenecarboxylate [ACD/IUPAC Name]
More...

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

MFCD00205205 [DBID]
CCRIS 4693 [DBID]
Maybridge1_003798 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-33202]
    • Safety:

      20/21/22 Novochemy [NC-33202]
      20/21/36/37/39 Novochemy [NC-33202]
      26-37 Alfa Aesar B20296
      36/37/38 Alfa Aesar B20296
      GHS07; GHS09 Novochemy [NC-33202]
      H315-H319-H335 Alfa Aesar B20296
      H332; H403 Novochemy [NC-33202]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20296
      P309+P311; P211; P242 Novochemy [NC-33202]
      R52/53 Novochemy [NC-33202]
      Warning Alfa Aesar B20296
      Warning Novochemy [NC-33202]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20296

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 305.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 138.4±22.3 °C
Index of Refraction: 1.563
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.80
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 132.0±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000281  (Modified Grain method)
    Subcooled liquid VP: 0.00144 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):  696.2
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  717.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.145E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -6.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9743
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8484  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8383
   Biowin6 (MITI Non-Linear Model):   0.8820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0352
 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):  0.192 Pa (0.00144 mm Hg)
  Log Koa (Koawin est  ): 8.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-005 
       Octanol/air (Koa) model:  0.000242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000564 
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6098 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.53
      Log Koc:  1.022 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+005  hours   (6914 days)
    Half-Life from Model Lake :  1.81E+006  hours   (7.543E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.0744          5.63         1000       
   Water     21.3            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 676 hr




                    

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