ChemSpider 2D Image | (R)-2-mercaptopropanoic acid | C3H6O2S

(R)-2-mercaptopropanoic acid

  • Molecular FormulaC3H6O2S
  • Average mass106.144 Da
  • Monoisotopic mass106.008850 Da
  • ChemSpider ID5414369
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-mercaptopropanoic acid
(2R)-2-Sulfanylpropanoic acid [ACD/IUPAC Name]
(2R)-2-Sulfanylpropansäure [German] [ACD/IUPAC Name]
(R)-2-mercaptopropanoic acid
33178-96-0 [RN]
Acide (2R)-2-sulfanylpropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-mercapto-, (2R)- [ACD/Index Name]
(2S)-2-mercaptopropanoic acid
(2S)-2-mercaptopropionic acid
(2S)-2-Sulfanylpropanoic acid [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 205.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.7±6.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.494
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 87.1±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.28  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.152e+005
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6554e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.394E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -5.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7697
   Biowin2 (Non-Linear Model)     :   0.8952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3292  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0802  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5273
   Biowin6 (MITI Non-Linear Model):   0.6262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7774
 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):  34.3 Pa (0.257 mm Hg)
  Log Koa (Koawin est  ): 6.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75E-008 
       Octanol/air (Koa) model:  6.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.16E-006 
       Mackay model           :  7E-006 
       Octanol/air (Koa) model:  5.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5363 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.895
      Log Koc:  0.278 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+004  hours   (974.2 days)
    Half-Life from Model Lake : 2.551E+005  hours   (1.063E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.496           5.76         1000       
   Water     37.5            208          1000       
   Soil      62              416          1000       
   Sediment  0.0665          1.87e+003    0          
     Persistence Time: 303 hr




                    

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