ChemSpider 2D Image | 2,4-Cyclopentadiene-1-thiol | C5H6S

2,4-Cyclopentadiene-1-thiol

  • Molecular FormulaC5H6S
  • Average mass98.166 Da
  • Monoisotopic mass98.019020 Da
  • ChemSpider ID10159226

More details:

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

2,4-Cyclopentadien-1-thiol [German] [ACD/IUPAC Name]
2,4-Cyclopentadiene-1-thiol [ACD/Index Name] [ACD/IUPAC Name]
2,4-Cyclopentadiène-1-thiol [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 142.4±29.0 °C at 760 mmHg
Vapour Pressure: 7.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 43.1±22.3 °C
Index of Refraction: 1.572
Molar Refractivity: 30.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.42
ACD/KOC (pH 5.5): 198.97
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.32
ACD/KOC (pH 7.4): 197.16
Polar Surface Area: 39 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 34.4±5.0 dyne/cm
Molar Volume: 93.7±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1815
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  736.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.679E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -1.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9822  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4573
   Biowin6 (MITI Non-Linear Model):   0.4198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5814
 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):  632 Pa (4.74 mm Hg)
  Log Koa (Koawin est  ): 3.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E-009 
       Octanol/air (Koa) model:  3.5E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-007 
       Mackay model           :  3.8E-007 
       Octanol/air (Koa) model:  2.8E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.1845 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.697 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.76E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 0.936 (BCF = 8.63)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00226 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.268  hours
    Half-Life from Model Lake :       96.9  hours   (4.038 days)

 Removal In Wastewater Treatment:
    Total removal:              48.53  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.46  percent
    Total to Air:               47.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.502           0.532        1000       
   Water     57.1            360          1000       
   Soil      42.2            720          1000       
   Sediment  0.231           3.24e+003    0          
     Persistence Time: 115 hr

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