ChemSpider 2D Image | 2-(2-Pyridin-2-yl-ethylsulfanyl)-propionic acid | C10H13NO2S

2-(2-Pyridin-2-yl-ethylsulfanyl)-propionic acid

  • Molecular FormulaC10H13NO2S
  • Average mass211.281 Da
  • Monoisotopic mass211.066696 Da
  • ChemSpider ID2105243

More details:

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

2-(2-Pyridin-2-yl-ethylsulfanyl)-propionic acid
2-{[2-(2-Pyridinyl)ethyl]sulfanyl}propanoic acid [ACD/IUPAC Name]
2-{[2-(2-Pyridinyl)ethyl]sulfanyl}propansäure [German] [ACD/IUPAC Name]
2-{[2-(pyridin-2-yl)ethyl]sulfanyl}propanoic acid
355808-93-4 [RN]
Acide 2-{[2-(2-pyridinyl)éthyl]sulfanyl}propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[[2-(2-pyridinyl)ethyl]thio]- [ACD/Index Name]
2-((2-(pyridin-2-yl)ethyl)thio)propanoic acid
2-(2-(2-pyridyl)ethylthio)propanoic acid
2-(2-pyridin-2-ylethylsulfanyl)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00465206 [DBID]
AG-205/33126015 [DBID]
BAS 01053260 [DBID]
CBDivE_000419 [DBID]
MLS000052974 [DBID]
SMR000068931 [DBID]
TimTec1_007191 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 373.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 179.5±25.1 °C
    Index of Refraction: 1.573
    Molar Refractivity: 57.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): -0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.09
    ACD/LogD (pH 7.4): -1.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 174.0±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000155 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):  8.131e+004
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59414 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 :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.291E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6198
   Biowin2 (Non-Linear Model)     :   0.3991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8412  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2076
   Biowin6 (MITI Non-Linear Model):   0.1003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9410
 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):  0.0207 Pa (0.000155 mm Hg)
  Log Koa (Koawin est  ): 11.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00522 
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7653 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.6
      Log Koc:  2.434 

 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: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.808E+008  hours   (3.253E+007 days)
    Half-Life from Model Lake : 8.517E+009  hours   (3.549E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       2.26e-005       10.4         1000       
   Water     27.8            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 663 hr

    Click to predict properties on the Chemicalize site


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