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Search term: MF = 'C_{7}H_{8}OS_{2}'
ChemSpider 2D Image | O-Ethyl 2-thiophenecarbothioate | C7H8OS2

O-Ethyl 2-thiophenecarbothioate

  • Molecular FormulaC7H8OS2
  • Average mass172.268 Da
  • Monoisotopic mass172.001648 Da
  • ChemSpider ID9183588

More details:

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

2-Thiophènecarbothioate de O-éthyle [French] [ACD/IUPAC Name]
2-Thiophenecarbothioic acid, O-ethyl ester [ACD/Index Name]
O-Ethyl 2-thiophenecarbothioate [ACD/IUPAC Name]
O-Ethyl-2-thiophencarbothioat [German] [ACD/IUPAC Name]
13749-76-3 [RN]
2-thiophenecarbothioic acid O-ethyl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 230.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 92.9±25.1 °C
Index of Refraction: 1.600
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.94
ACD/KOC (pH 5.5): 555.47
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.94
ACD/KOC (pH 7.4): 555.47
Polar Surface Area: 70 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 141.2±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00612  (Modified Grain method)
    Subcooled liquid VP: 0.0133 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):  326.3
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  638.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.251E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -2.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6655
   Biowin2 (Non-Linear Model)     :   0.6371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8185  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5992  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2741
   Biowin6 (MITI Non-Linear Model):   0.1627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4962
 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):  1.77 Pa (0.0133 mm Hg)
  Log Koa (Koawin est  ): 5.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-006 
       Octanol/air (Koa) model:  8.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-005 
       Mackay model           :  0.000135 
       Octanol/air (Koa) model:  6.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1692 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-005 (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 = 1.342 (BCF = 21.97)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       25.2  hours   (1.05 days)
    Half-Life from Model Lake :        385  hours   (16.04 days)

 Removal In Wastewater Treatment:
    Total removal:               5.26  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  percent
    Total to Air:                1.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            9.45         1000       
   Water     25.4            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.227           3.24e+003    0          
     Persistence Time: 431 hr

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