ChemSpider 2D Image | Hypotaurine | C2H7NO2S


  • Molecular FormulaC2H7NO2S
  • Average mass109.147 Da
  • Monoisotopic mass109.019745 Da
  • ChemSpider ID96959

More details:

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

2-amino-Ethanesulfinic acid
2-Aminoethanesulfinic acid [ACD/IUPAC Name]
2-Aminoethansulfinsäure [German] [ACD/IUPAC Name]
2-Aminoethylsulfinic acid
300-84-5 [RN]
Acide 2-aminoéthanesulfinique [French] [ACD/IUPAC Name]
Ethanesulfinic acid, 2-amino- [ACD/Index Name]

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

bmse000452 [DBID]
C00519 [DBID]
CHEBI:16668 [DBID]
EU-0100573 [DBID]
Lopac-H-1384 [DBID]
NCGC00015499-01 [DBID]
NCGC00024496-01 [DBID]
Tocris-0208 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 354.9±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.9±6.0 kJ/mol
Flash Point: 168.5±28.4 °C
Index of Refraction: 1.616
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.03
ACD/LogD (pH 5.5): -4.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 100.0±3.0 dyne/cm
Molar Volume: 72.2±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) =  -3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00042  (Modified Grain method)
    Subcooled liquid VP: 0.000958 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: -3.36 (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 :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.031E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.36  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8494
   Biowin2 (Non-Linear Model)     :   0.9288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9824  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5196
   Biowin6 (MITI Non-Linear Model):   0.4873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0654
 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):  0.128 Pa (0.000958 mm Hg)
  Log Koa (Koawin est  ): 8.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E-005 
       Octanol/air (Koa) model:  0.000191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000848 
       Mackay model           :  0.00188 
       Octanol/air (Koa) model:  0.0151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7848 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00136 (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: -3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.465E+010  hours   (1.86E+009 days)
    Half-Life from Model Lake : 4.871E+011  hours   (2.029E+010 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       3.23e-007       6.3          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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