ChemSpider 2D Image | Cyclopentanecarbothioamide | C6H11NS


  • Molecular FormulaC6H11NS
  • Average mass129.223 Da
  • Monoisotopic mass129.061218 Da
  • ChemSpider ID11188512

More details:

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

42202-73-3 [RN]
Cyclopentancarbothioamid [German] [ACD/IUPAC Name]
Cyclopentanecarbothioamide [ACD/Index Name] [ACD/IUPAC Name]
Cyclopentanecarbothioamide [French] [ACD/IUPAC Name]
[42202-73-3] [RN]
1-cyclopentane carbothioamide
MFCD09757544 [MDL number]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 218.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.5±3.0 kJ/mol
    Flash Point: 85.8±22.6 °C
    Index of Refraction: 1.583
    Molar Refractivity: 38.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 2.68
    ACD/KOC (pH 5.5): 70.48
    ACD/LogD (pH 7.4): 0.87
    ACD/BCF (pH 7.4): 2.68
    ACD/KOC (pH 7.4): 70.49
    Polar Surface Area: 58 Å2
    Polarizability: 15.2±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 115.0±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) =  0.95
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  213.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  26.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.166  (Modified Grain method)
        Subcooled liquid VP: 0.171 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):  1.43e+004
           log Kow used: 0.95 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8190.2 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.82E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.974E-006 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.95  (KowWin est)
      Log Kaw used:  -3.443  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.393
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8962
       Biowin2 (Non-Linear Model)     :   0.9795
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8594  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8667  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5457
       Biowin6 (MITI Non-Linear Model):   0.6219
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1724
     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):  22.8 Pa (0.171 mm Hg)
      Log Koa (Koawin est  ): 4.393
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.32E-007 
           Octanol/air (Koa) model:  6.07E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.75E-006 
           Mackay model           :  1.05E-005 
           Octanol/air (Koa) model:  4.85E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  26.9279 E-12 cm3/molecule-sec
          Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.767 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 7.64E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  35.18
          Log Koc:  1.546 
     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: 0.95 (estimated)
     Volatilization from Water:
        Henry LC:  8.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      76.62  hours   (3.192 days)
        Half-Life from Model Lake :      931.2  hours   (38.8 days)
     Removal In Wastewater Treatment:
        Total removal:               2.37  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.78  percent
        Total to Air:                0.49  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       1.37            9.53         1000       
       Water     44.5            360          1000       
       Soil      54.1            720          1000       
       Sediment  0.0882          3.24e+003    0          
         Persistence Time: 339 hr

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