ChemSpider 2D Image | 3B235D2C4J | C6H6O2S

3B235D2C4J

  • Molecular FormulaC6H6O2S
  • Average mass142.176 Da
  • Monoisotopic mass142.008850 Da
  • ChemSpider ID21886

More details:






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

230-166-1 [EINECS]
3B235D2C4J
3-Thienylacetic acid [ACD/IUPAC Name]
3-Thienylessigsäure [German] [ACD/IUPAC Name]
3-THIOPHENACETIC ACID
3-Thiopheneacetic acid [ACD/Index Name]
6964-21-2 [RN]
Acide 3-thiénylacétique [French] [ACD/IUPAC Name]
thiophen-3-ylacetic acid
(Thien-3-yl)acetic acid
More...

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

220639_ALDRICH [DBID]
89016_FLUKA [DBID]
89017_FLUKA [DBID]
AI-942/25034212 [DBID]
BRN 0113622 [DBID]
CCRIS 4693 [DBID]
MFCD00005473 [DBID]
NSC 66315 [DBID]
NSC66315 [DBID]
USAF EK-497 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 274.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 119.7±20.4 °C
Index of Refraction: 1.587
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.36
ACD/LogD (pH 7.4): -1.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 106.4±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00261  (Modified Grain method)
    Subcooled liquid VP: 0.00741 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):  1.748e+004
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.793E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -6.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8072
   Biowin2 (Non-Linear Model)     :   0.9011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1747  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9597  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4393
   Biowin6 (MITI Non-Linear Model):   0.4481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6148
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.988 Pa (0.00741 mm Hg)
  Log Koa (Koawin est  ): 7.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  4.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000243 
       Octanol/air (Koa) model:  0.000356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0276 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.2
      Log Koc:  1.152 

 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: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.909E+004  hours   (1212 days)
    Half-Life from Model Lake : 3.174E+005  hours   (1.323E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.397           15.1         1000       
   Water     34.3            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 539 hr




                    

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