ChemSpider 2D Image | (2S)-2-Ammonio-3-sulfinatopropanoate | C3H6NO4S

(2S)-2-Ammonio-3-sulfinatopropanoate

  • Molecular FormulaC3H6NO4S
  • Average mass152.150 Da
  • Monoisotopic mass152.002304 Da
  • ChemSpider ID1293773
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Ammonio-3-sulfinatopropanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-3-sulfinatopropanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-3-sulfinatopropanoate [French] [ACD/IUPAC Name]
Ethanaminium, 1-carboxy-2-sulfino-, inner salt, ion(1-), (1S)- [ACD/Index Name]

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

ZINC01823084 [DBID]

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

Density:
Boiling Point: 492.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.2±6.0 kJ/mol
Flash Point: 251.8±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.73
ACD/LogD (pH 5.5): -5.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 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) =  -7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-012  (Modified Grain method)
    Subcooled liquid VP: 3.52E-010 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: -7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5681e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.114E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -7.37  (KowWin est)
  Log Kaw used:  -23.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.8119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2231  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0109  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4242
   Biowin6 (MITI Non-Linear Model):   0.4488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4453
 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):  4.69E-008 Pa (3.52E-010 mm Hg)
  Log Koa (Koawin est  ): 15.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  63.9 
       Octanol/air (Koa) model:  1.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2645 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.867E+021  hours   (1.611E+020 days)
    Half-Life from Model Lake : 4.218E+022  hours   (1.758E+021 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       1.53e-014       9.77         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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