ChemSpider 2D Image | 2-Sulfanylethanaminium | C2H8NS

2-Sulfanylethanaminium

  • Molecular FormulaC2H8NS
  • Average mass78.156 Da
  • Monoisotopic mass78.037193 Da
  • ChemSpider ID3027297
  • Charge - Charge


More details:






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

2-Sulfanylethanaminium [ACD/IUPAC Name]
2-Sulfanylethanaminium [German] [ACD/IUPAC Name]
2-Sulfanyléthanaminium [French] [ACD/IUPAC Name]
Ethanethiol, 2-amino-, conjugate acid [ACD/Index Name]
2-ammonioethanethiol
2-sulfanylethan-1-aminium
cysteaminium
cysteaminium cation
cysteaminium(1+)
More...
  • Miscellaneous

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

Density:
Boiling Point: 133.6±23.0 °C at 760 mmHg
Vapour Pressure: 8.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 34.6±22.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -2.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
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) =  -2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000415 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):  1e+006
       log Kow used: -2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4796.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.275E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.14  (KowWin est)
  Log Kaw used:  -11.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7103
   Biowin2 (Non-Linear Model)     :   0.8698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5692
   Biowin6 (MITI Non-Linear Model):   0.7996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4504
 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):  0.0553 Pa (0.000415 mm Hg)
  Log Koa (Koawin est  ): 9.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-005 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00432 
       Octanol/air (Koa) model:  0.0952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1448 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00314 (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: -2.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.564E+010  hours   (6.515E+008 days)
    Half-Life from Model Lake : 1.706E+011  hours   (7.108E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.82e-007       4.92         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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