ChemSpider 2D Image | thiane-4-carbonitrile | C6H9NS

thiane-4-carbonitrile

  • Molecular FormulaC6H9NS
  • Average mass127.207 Da
  • Monoisotopic mass127.045570 Da
  • ChemSpider ID10226265

More details:

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

195503-40-3 [RN]
2H-Thiopyran-4-carbonitrile, tetrahydro- [ACD/Index Name]
Tetrahydro-2H-thiopyran-4-carbonitril [German] [ACD/IUPAC Name]
Tetrahydro-2H-thiopyran-4-carbonitrile [ACD/IUPAC Name]
Tétrahydro-2H-thiopyrane-4-carbonitrile [French] [ACD/IUPAC Name]
Tetrahydrothiopyran-4-carbonitrile
thiane-4-carbonitrile
[195503-40-3] [RN]
2H-Thiopyran-4-carbonitrile,tetrahydro-
4-Cyanotetrahydro-2H-thiopyran, Thiane-4-carbonitrile, 4-Cyanothiane
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 263.2±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 113.0±25.4 °C
    Index of Refraction: 1.519
    Molar Refractivity: 35.7±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 4.23
    ACD/KOC (pH 5.5): 97.67
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.23
    ACD/KOC (pH 7.4): 97.67
    Polar Surface Area: 49 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 42.6±5.0 dyne/cm
    Molar Volume: 117.6±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0748  (Modified Grain method)
    Subcooled liquid VP: 0.0779 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):  4574
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16179 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.737E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -4.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9940
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8357  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4967
   Biowin6 (MITI Non-Linear Model):   0.4760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  10.4 Pa (0.0779 mm Hg)
  Log Koa (Koawin est  ): 6.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E-007 
       Octanol/air (Koa) model:  3.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  2.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0053 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.14
      Log Koc:  1.992 

 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 = 0.246 (BCF = 1.762)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1966  hours   (81.94 days)
    Half-Life from Model Lake : 2.155E+004  hours   (897.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            11.2         1000       
   Water     40.3            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0855          3.24e+003    0          
     Persistence Time: 391 hr

    Click to predict properties on the Chemicalize site


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