ChemSpider 2D Image | 3-Butyne-1-thiol | C4H6S

3-Butyne-1-thiol

  • Molecular FormulaC4H6S
  • Average mass86.155 Da
  • Monoisotopic mass86.019020 Da
  • ChemSpider ID14107126

More details:

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

3-Butin-1-thiol [German] [ACD/IUPAC Name]
3-Butyne-1-thiol [ACD/Index Name] [ACD/IUPAC Name]
3-Butyne-1-thiol [French] [ACD/IUPAC Name]
77213-87-7 [RN]
BUT-3-YNE-1-THIOL

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

Density: 0.9±0.1 g/cm3
Boiling Point: 119.2±23.0 °C at 760 mmHg
Vapour Pressure: 19.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.3±3.0 kJ/mol
Flash Point: 27.7±20.6 °C
Index of Refraction: 1.481
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.80
ACD/KOC (pH 5.5): 151.43
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.74
ACD/KOC (pH 7.4): 150.32
Polar Surface Area: 39 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 92.4±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6949
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1436.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-004  atm-m3/mole
   Group Method:   1.51E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.099E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -1.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.8564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0088  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5547
   Biowin6 (MITI Non-Linear Model):   0.7104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8881
 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):  2.37E+003 Pa (17.8 mm Hg)
  Log Koa (Koawin est  ): 2.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-009 
       Octanol/air (Koa) model:  2.39E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.57E-008 
       Mackay model           :  1.01E-007 
       Octanol/air (Koa) model:  1.91E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.6096 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.587 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): 7.34E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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 = 0.438 (BCF = 2.741)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.546  hours
    Half-Life from Model Lake :      127.4  hours   (5.309 days)

 Removal In Wastewater Treatment:
    Total removal:               8.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                6.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            5.17         1000       
   Water     42.2            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.0991          3.24e+003    0          
     Persistence Time: 239 hr

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