ChemSpider 2D Image | 3-{[(2-Methyl-1,3-thiazol-4-yl)methyl]sulfanyl}propanoic acid | C8H11NO2S2

3-{[(2-Methyl-1,3-thiazol-4-yl)methyl]sulfanyl}propanoic acid

  • Molecular FormulaC8H11NO2S2
  • Average mass217.308 Da
  • Monoisotopic mass217.023117 Da
  • ChemSpider ID10825271

More details:

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

3-{[(2-Methyl-1,3-thiazol-4-yl)methyl]sulfanyl}propanoic acid [ACD/IUPAC Name]
3-{[(2-Methyl-1,3-thiazol-4-yl)methyl]sulfanyl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{[(2-méthyl-1,3-thiazol-4-yl)méthyl]sulfanyl}propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[[(2-methyl-4-thiazolyl)methyl]thio]- [ACD/Index Name]
3-([(2-METHYL-1,3-THIAZOL-4-YL)METHYL]SULFANYL)PROPANOIC ACID
3-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}propanoic acid
83530-31-8 [RN]
MFCD09040395 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 389.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 189.3±23.7 °C
Index of Refraction: 1.603
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.51
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 162.8±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-006  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  2027
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3731.7 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 :   4.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.421E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -10.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7715
   Biowin2 (Non-Linear Model)     :   0.7583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0087  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3396
   Biowin6 (MITI Non-Linear Model):   0.1898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6003
 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):  0.0103 Pa (7.73E-005 mm Hg)
  Log Koa (Koawin est  ): 12.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7281 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.3
      Log Koc:  2.159 

 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: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.758E+009  hours   (7.324E+007 days)
    Half-Life from Model Lake : 1.918E+010  hours   (7.99E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       9.68e-006       10.8         1000       
   Water     23.7            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.077           3.24e+003    0          
     Persistence Time: 701 hr

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