ChemSpider 2D Image | 2-Sulfanylethenaminium | C2H6NS

2-Sulfanylethenaminium

  • Molecular FormulaC2H6NS
  • Average mass76.140 Da
  • Monoisotopic mass76.021545 Da
  • ChemSpider ID21240494
  • Charge - Charge


More details:






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

2-Sulfanylethenaminium [ACD/IUPAC Name]
2-Sulfanylethenaminium [German] [ACD/IUPAC Name]
2-Sulfanyléthénaminium [French] [ACD/IUPAC Name]
Ethenethiol, 2-amino-, conjugate acid [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 124.0±32.0 °C at 760 mmHg
Vapour Pressure: 13.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 28.8±25.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.35
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.13
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.424e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.984E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -4.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8656
   Biowin2 (Non-Linear Model)     :   0.9549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0576  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7826  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5343
   Biowin6 (MITI Non-Linear Model):   0.5323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8663
 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):  1.25E+003 Pa (9.4 mm Hg)
  Log Koa (Koawin est  ): 3.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-009 
       Octanol/air (Koa) model:  1.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.65E-008 
       Mackay model           :  1.91E-007 
       Octanol/air (Koa) model:  1.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3400 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  91.9000 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.470 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.397 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.39E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.9
      Log Koc:  1.517 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      322.1  hours   (13.42 days)
    Half-Life from Model Lake :       3586  hours   (149.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.439           2.91         1000       
   Water     48.3            360          1000       
   Soil      51.1            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 334 hr




                    

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