ChemSpider 2D Image | aminoethanethiol | C2H7NS

aminoethanethiol

  • Molecular FormulaC2H7NS
  • Average mass77.149 Da
  • Monoisotopic mass77.029922 Da
  • ChemSpider ID10613314

More details:

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

1-Aminoethanethiol [ACD/IUPAC Name]
1-Aminoéthanethiol [French] [ACD/IUPAC Name]
1-Aminoethanthiol [German] [ACD/IUPAC Name]
aminoethanethiol
Aminoethyl mercaptan
Ethanethiol, 1-amino- [ACD/Index Name]
1-Aminoethane-1-thiol
43489-04-9 [RN]
amino-ethanethiol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 106.4±23.0 °C at 760 mmHg
Vapour Pressure: 28.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 18.1±22.6 °C
Index of Refraction: 1.482
Molar Refractivity: 22.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -2.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.04
Polar Surface Area: 65 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 79.7±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  26  (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: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3307e+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 :   1.67E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.639E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -2.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8646
   Biowin2 (Non-Linear Model)     :   0.9536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0531  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7797  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4657
   Biowin6 (MITI Non-Linear Model):   0.4834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7680
 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):  3.27E+003 Pa (24.5 mm Hg)
  Log Koa (Koawin est  ): 1.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-010 
       Octanol/air (Koa) model:  1.89E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-008 
       Mackay model           :  7.35E-008 
       Octanol/air (Koa) model:  1.51E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.3949 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.32
      Log Koc:  1.420 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000167 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.975  hours
    Half-Life from Model Lake :        117  hours   (4.876 days)

 Removal In Wastewater Treatment:
    Total removal:               9.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:                7.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.641           1.32         1000       
   Water     55.4            360          1000       
   Soil      43.8            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 183 hr

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