ChemSpider 2D Image | Cyclobutanethiol | C4H8S

Cyclobutanethiol

  • Molecular FormulaC4H8S
  • Average mass88.171 Da
  • Monoisotopic mass88.034668 Da
  • ChemSpider ID473339

More details:

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

Cyclobutanethiol [ACD/Index Name] [ACD/IUPAC Name]
Cyclobutanethiol [French] [ACD/IUPAC Name]
Cyclobutanthiol [German] [ACD/IUPAC Name]
6861-61-6 [RN]
MFCD24076230

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

Density: 1.0±0.1 g/cm3
Boiling Point: 103.4±9.0 °C at 760 mmHg
Vapour Pressure: 37.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8±3.0 kJ/mol
Flash Point: 17.3±16.7 °C
Index of Refraction: 1.496
Molar Refractivity: 26.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.52
ACD/KOC (pH 5.5): 270.27
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.52
ACD/KOC (pH 7.4): 270.18
Polar Surface Area: 39 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 30.3±5.0 dyne/cm
Molar Volume: 90.1±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  113.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  20.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2173
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1933.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -0.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7056
   Biowin2 (Non-Linear Model)     :   0.8528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7205  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5215
   Biowin6 (MITI Non-Linear Model):   0.6366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  2.61E+003 Pa (19.6 mm Hg)
  Log Koa (Koawin est  ): 3.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-009 
       Octanol/air (Koa) model:  2.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-008 
       Mackay model           :  9.18E-008 
       Octanol/air (Koa) model:  2.04E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0971 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.67E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.78
      Log Koc:  1.896 

 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 = 0.889 (BCF = 7.744)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.0027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.162  hours
    Half-Life from Model Lake :      91.41  hours   (3.809 days)

 Removal In Wastewater Treatment:
    Total removal:              52.67  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.33  percent
    Total to Air:               51.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.94            6.4          1000       
   Water     59.2            360          1000       
   Soil      34.6            720          1000       
   Sediment  0.223           3.24e+003    0          
     Persistence Time: 110 hr

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