ChemSpider 2D Image | 2-Aminopropanethioic S-acid | C3H7NOS

2-Aminopropanethioic S-acid

  • Molecular FormulaC3H7NOS
  • Average mass105.159 Da
  • Monoisotopic mass105.024834 Da
  • ChemSpider ID455864

More details:

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

2-Aminopropanethioic S-acid [ACD/IUPAC Name]
2-Aminopropanthio-S-säure [German] [ACD/IUPAC Name]
Propanethioic acid, 2-amino- [ACD/Index Name]
S-Acide de 2-aminopropanethioïque [French] [ACD/IUPAC Name]
758-28-1 [RN]
aminothio-propionic acid
Dl-α-aminothiopropionic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 175.7±23.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.2±3.0 kJ/mol
Flash Point: 60.0±22.6 °C
Index of Refraction: 1.499
Molar Refractivity: 27.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 93.3±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) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (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: -0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.743E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -4.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8513
   Biowin2 (Non-Linear Model)     :   0.9325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9912  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3823
   Biowin6 (MITI Non-Linear Model):   0.2942
 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):  152 Pa (1.14 mm Hg)
  Log Koa (Koawin est  ): 3.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-008 
       Octanol/air (Koa) model:  1.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-007 
       Mackay model           :  1.58E-006 
       Octanol/air (Koa) model:  1.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.9619 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.065
      Log Koc:  0.705 

 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: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1062  hours   (44.24 days)
    Half-Life from Model Lake : 1.167E+004  hours   (486.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.743           5.47         1000       
   Water     47.9            360          1000       
   Soil      51.3            720          1000       
   Sediment  0.0876          3.24e+003    0          
     Persistence Time: 344 hr

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