ChemSpider 2D Image | (2E)-3-Sulfanylacrylonitrile | C3H3NS

(2E)-3-Sulfanylacrylonitrile

  • Molecular FormulaC3H3NS
  • Average mass85.128 Da
  • Monoisotopic mass84.998619 Da
  • ChemSpider ID15098943

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Sulfanylacrylonitril [German] [ACD/IUPAC Name]
(2E)-3-Sulfanylacrylonitrile [ACD/IUPAC Name]
(2E)-3-Sulfanylacrylonitrile [French] [ACD/IUPAC Name]
2-Propenenitrile, 3-mercapto-, (2E)- [ACD/Index Name]
2-PROPENENITRILE, 3-MERCAPTO-, (E)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 166.5±32.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 54.5±25.1 °C
Index of Refraction: 1.514
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.74
ACD/KOC (pH 5.5): 87.37
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.63
Polar Surface Area: 63 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 79.1±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.911  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.996e+004
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.702E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -3.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0140
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9287  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5429
   Biowin6 (MITI Non-Linear Model):   0.5888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  110 Pa (0.828 mm Hg)
  Log Koa (Koawin est  ): 3.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-008 
       Octanol/air (Koa) model:  4.33E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.82E-007 
       Mackay model           :  2.17E-006 
       Octanol/air (Koa) model:  3.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5240 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  42.7400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.091 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.004375 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   261.943 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   130.971 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.31
      Log Koc:  1.185 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.08  hours   (1.42 days)
    Half-Life from Model Lake :      449.1  hours   (18.71 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            6.18         1000       
   Water     48.3            360          1000       
   Soil      50.5            720          1000       
   Sediment  0.0893          3.24e+003    0          
     Persistence Time: 309 hr

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