ChemSpider 2D Image | 2-Cyano-2-cyclopentylideneethanethioamide | C8H10N2S

2-Cyano-2-cyclopentylideneethanethioamide

  • Molecular FormulaC8H10N2S
  • Average mass166.243 Da
  • Monoisotopic mass166.056473 Da
  • ChemSpider ID648021

More details:

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

2-Cyan-2-cyclopentylidenethanthioamid [German] [ACD/IUPAC Name]
2-Cyano-2-cyclopentylideneethanethioamide [ACD/IUPAC Name]
2-Cyano-2-cyclopentylidèneéthanethioamide [French] [ACD/IUPAC Name]
Ethanethioamide, 2-cyano-2-cyclopentylidene- [ACD/Index Name]
129224-51-7 [RN]
2-Cyano-2-cyclopentylidene-thioacetamide
cyclopentylidenecyanothioacetamide
Ethanethioamide,2-cyano-2-cyclopentylidene-
MFCD00457737 [MDL number]

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

ChemDiv3_003048 [DBID]
ZINC00179232 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 326.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 151.0±28.4 °C
    Index of Refraction: 1.631
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.69
    ACD/KOC (pH 5.5): 120.87
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.69
    ACD/KOC (pH 7.4): 120.88
    Polar Surface Area: 82 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 72.3±3.0 dyne/cm
    Molar Volume: 132.6±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000182  (Modified Grain method)
    Subcooled liquid VP: 0.000874 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):  1.482e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42498 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -5.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1856
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6952  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4948
   Biowin6 (MITI Non-Linear Model):   0.4483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2118
 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):  0.117 Pa (0.000874 mm Hg)
  Log Koa (Koawin est  ): 6.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  5.96E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000929 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  4.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8792 E-12 cm3/molecule-sec
      Half-Life =     0.512 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.147 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.369687 E-17 cm3/molecule-sec
      Half-Life =     3.100 Days (at 7E11 mol/cm3)
      Half-Life =     74.398 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.29
      Log Koc:  1.594 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.786E+004  hours   (1161 days)
    Half-Life from Model Lake :  3.04E+005  hours   (1.267E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           10.6         1000       
   Water     47.3            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.0932          8.1e+003     0          
     Persistence Time: 809 hr

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