ChemSpider 2D Image | 2-[(Morpholin-4-ylcarbothioyl)sulfanyl]propanoic acid | C8H13NO3S2

2-[(Morpholin-4-ylcarbothioyl)sulfanyl]propanoic acid

  • Molecular FormulaC8H13NO3S2
  • Average mass235.324 Da
  • Monoisotopic mass235.033676 Da
  • ChemSpider ID225920

More details:

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

2-[(4-Morpholinylcarbonothioyl)sulfanyl]propanoic acid [ACD/IUPAC Name]
2-[(4-Morpholinylcarbonothioyl)sulfanyl]propansäure [German] [ACD/IUPAC Name]
2-[(Morpholin-4-ylcarbothioyl)sulfanyl]propanoic acid
Acide 2-[(4-morpholinylcarbonothioyl)sulfanyl]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(4-morpholinylthioxomethyl)thio]- [ACD/Index Name]
100515-82-0 [RN]
2-(morpholine-4-carbothioylsulfanyl)propanoic acid
2-(Morpholine-4-carbothioylsulfanyl)-propionic acid
2-[(morpholin-4-ylcarbonothioyl)sulfanyl]propanoic acid
53278-45-8 [RN]

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

CBDivE_013970 [DBID]
ChemDiv3_002798 [DBID]
MLS000551322 [DBID]
NSC85607 [DBID]
SMR000145248 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 390.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±6.0 kJ/mol
    Flash Point: 189.8±30.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): -1.52
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 107 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 67.7±3.0 dyne/cm
    Molar Volume: 169.7±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-006  (Modified Grain method)
    Subcooled liquid VP: 4.82E-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):  5.594e+004
       log Kow used: 0.12 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.020E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4404
   Biowin2 (Non-Linear Model)     :   0.1082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9884  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0777  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1799
   Biowin6 (MITI Non-Linear Model):   0.1239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0401
 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):  0.00643 Pa (4.82E-005 mm Hg)
  Log Koa (Koawin est  ): 9.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000467 
       Octanol/air (Koa) model:  0.001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.036 
       Octanol/air (Koa) model:  0.0742 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.5553 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.830 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+008  hours   (4.737E+006 days)
    Half-Life from Model Lake :  1.24E+009  hours   (5.168E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000188        1.66         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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