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Search term: MF = 'C_{9}H_{12}O_{2}S_{2}'
ChemSpider 2D Image | 5-Ethyl-2-(ethylsulfanyl)-3-thiophenecarboxylic acid | C9H12O2S2

5-Ethyl-2-(ethylsulfanyl)-3-thiophenecarboxylic acid

  • Molecular FormulaC9H12O2S2
  • Average mass216.320 Da
  • Monoisotopic mass216.027863 Da
  • ChemSpider ID590920

More details:

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

3-Thiophenecarboxylic acid, 5-ethyl-2-(ethylthio)- [ACD/Index Name]
5-Ethyl-2-(ethylsulfanyl)-3-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-Ethyl-2-(ethylsulfanyl)-3-thiophenecarboxylic acid [ACD/IUPAC Name]
Acide 5-éthyl-2-(éthylsulfanyl)-3-thiophènecarboxylique [French] [ACD/IUPAC Name]
5119-17-5 [RN]
5-ETHYL-2-(ETHYLSULFANYL)THIOPHENE-3-CARBOXYLIC ACID
5-ethyl-2-(ethylthio)-3-thiophenecarboxylic acid
5-ethyl-2-ethylthiothiophene-3-carboxylic acid
7326-57-0 [RN]
ST019854

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

BIM-0004990.P001 [DBID]
CBMicro_005061 [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: 339.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 159.2±27.9 °C
Index of Refraction: 1.593
Molar Refractivity: 57.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 26.08
ACD/KOC (pH 5.5): 167.48
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.97
Polar Surface Area: 91 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 170.2±5.0 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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000104 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):  19.49
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.317E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -6.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8761
   Biowin2 (Non-Linear Model)     :   0.9496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4483
   Biowin6 (MITI Non-Linear Model):   0.3078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7513
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 10.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0414 E-12 cm3/molecule-sec
      Half-Life =     0.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.9
      Log Koc:  2.161 

 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: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+005  hours   (1.074E+004 days)
    Half-Life from Model Lake : 2.813E+006  hours   (1.172E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0236          19.7         1000       
   Water     11.4            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.76            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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