ChemSpider 2D Image | (s)-3-thiomorpholinecarboxylic acid | C5H9NO2S

(s)-3-thiomorpholinecarboxylic acid

  • Molecular FormulaC5H9NO2S
  • Average mass147.195 Da
  • Monoisotopic mass147.035400 Da
  • ChemSpider ID7827684

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Thiomorpholincarbonsäure [German] [ACD/IUPAC Name]
(3S)-3-Thiomorpholinecarboxylic acid [ACD/IUPAC Name]
(s)-3-thiomorpholinecarboxylic acid
(S)-thiomorpholine-3-carboxylic acid
3-Thiomorpholinecarboxylic acid, (3S)- [ACD/Index Name]
73401-53-3 [RN]
Acide (3S)-3-thiomorpholinecarboxylique [French] [ACD/IUPAC Name]
acide (3S)-thiomorpholine-3-carboxylique [French]
(3R)-Thiomorpholinecarboxylic acid
(3S)-thiomorpholine-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
CHEBI:36395 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 334.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±6.0 kJ/mol
    Flash Point: 156.1±26.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 36.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.11
    ACD/LogD (pH 5.5): -2.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 114.2±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) =  -2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-008  (Modified Grain method)
    Subcooled liquid VP: 3.28E-005 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):  1.001e+005
       log Kow used: -2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8429e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.629E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.55  (KowWin est)
  Log Kaw used:  -9.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9040
   Biowin2 (Non-Linear Model)     :   0.9353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2629  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5603
   Biowin6 (MITI Non-Linear Model):   0.4272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8796
 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):  0.00437 Pa (3.28E-005 mm Hg)
  Log Koa (Koawin est  ): 6.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000686 
       Octanol/air (Koa) model:  1.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0242 
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  8.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.4694 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.179
      Log Koc:  0.913 

 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: -2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.612E+007  hours   (1.922E+006 days)
    Half-Life from Model Lake : 5.032E+008  hours   (2.097E+007 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       0.000572        2.32         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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