ChemSpider 2D Image | 5-(2-Hydroxyethyl)-2-thiophenecarboxylic acid | C7H8O3S

5-(2-Hydroxyethyl)-2-thiophenecarboxylic acid

  • Molecular FormulaC7H8O3S
  • Average mass172.202 Da
  • Monoisotopic mass172.019409 Da
  • ChemSpider ID673368

More details:






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

2-Thiophenecarboxylic acid, 5-(2-hydroxyethyl)- [ACD/Index Name]
5-(2-Hydroxyethyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-(2-Hydroxyethyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
Acide 5-(2-hydroxyéthyl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
247128-25-2 [RN]
5-(2-hydroxyethyl)thiophene-2-carboxylic acid
5-(2-Hydroxy-ethyl)-thiophene-2-carboxylic acid
5-(2-Hydroxyethyl)thiophene-2-carboxylicacid
http://en.atomaxchem.com/247128-25-2.html
MFCD01025612 [MDL number]

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

BAS 00529546 [DBID]
ChemDiv3_000710 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 368.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 176.5±25.1 °C
Index of Refraction: 1.618
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 121.8±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-007  (Modified Grain method)
    Subcooled liquid VP: 9.31E-006 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):  4959
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.487E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -9.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0558
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9916  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7481
   Biowin6 (MITI Non-Linear Model):   0.8247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9478
 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):  0.00124 Pa (9.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.0354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0803 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5979 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+008  hours   (1.013E+007 days)
    Half-Life from Model Lake : 2.652E+009  hours   (1.105E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       7.52e-005       17.6         1000       
   Water     31.9            360          1000       
   Soil      68              720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 629 hr




                    

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