ChemSpider 2D Image | Acetylenethiol | C2H2S

Acetylenethiol

  • Molecular FormulaC2H2S
  • Average mass58.102 Da
  • Monoisotopic mass57.987720 Da
  • ChemSpider ID3900391

More details:

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

Acetylenethiol [ACD/IUPAC Name]
Acétylènethiol [French] [ACD/IUPAC Name]
Acetylenthiol [German] [ACD/IUPAC Name]
Ethynethiol [ACD/Index Name]
53750-02-0 [RN]
ETHYNYLTHIO
mercaptoacetylene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 23.5±23.0 °C at 760 mmHg
Vapour Pressure: 802.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.9±3.0 kJ/mol
Flash Point: -29.6±19.8 °C
Index of Refraction: 1.486
Molar Refractivity: 17.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.57
ACD/KOC (pH 5.5): 101.75
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.77
Polar Surface Area: 39 Å2
Polarizability: 6.8±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 59.4±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  66.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -76.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  149  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.175e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11490 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -0.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7199
   Biowin2 (Non-Linear Model)     :   0.8988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0708  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5393
   Biowin6 (MITI Non-Linear Model):   0.7002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  1.95E+004 Pa (146 mm Hg)
  Log Koa (Koawin est  ): 1.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-010 
       Octanol/air (Koa) model:  5.24E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-009 
       Mackay model           :  1.23E-008 
       Octanol/air (Koa) model:  4.19E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5000 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.249 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.95E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00363 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9007  hours   (54.04 min)
    Half-Life from Model Lake :      73.74  hours   (3.072 days)

 Removal In Wastewater Treatment:
    Total removal:              59.47  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.88  percent
    Total to Air:               58.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.71            6.49         1000       
   Water     81.3            360          1000       
   Soil      9.84            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 79.1 hr

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