ChemSpider 2D Image | {[3-(Ethoxycarbonyl)-2-pyridinyl]sulfanyl}acetic acid | C10H11NO4S

{[3-(Ethoxycarbonyl)-2-pyridinyl]sulfanyl}acetic acid

  • Molecular FormulaC10H11NO4S
  • Average mass241.264 Da
  • Monoisotopic mass241.040878 Da
  • ChemSpider ID4297760

More details:

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

{[3-(Ethoxycarbonyl)-2-pyridinyl]sulfanyl}acetic acid [ACD/IUPAC Name]
{[3-(Ethoxycarbonyl)-2-pyridinyl]sulfanyl}essigsäure [German] [ACD/IUPAC Name]
2-{[3-(ethoxycarbonyl)pyridin-2-yl]sulfanyl}acetic acid
3-Pyridinecarboxylic acid, 2-[(carboxymethyl)thio]-, 3-ethyl ester [ACD/Index Name]
697265-62-6 [RN]
Acide {[3-(éthoxycarbonyl)-2-pyridinyl]sulfanyl}acétique [French] [ACD/IUPAC Name]
2-([3-(ETHOXYCARBONYL)PYRIDIN-2-YL]SULFANYL)ACETIC ACID
MFCD09931509 [MDL number]

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

ChemDiv2_008372 [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: 405.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 198.9±27.3 °C
Index of Refraction: 1.585
Molar Refractivity: 59.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 176.7±5.0 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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-006  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  3861
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.403e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -10.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7250
   Biowin2 (Non-Linear Model)     :   0.9351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9567  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6097
   Biowin6 (MITI Non-Linear Model):   0.4801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5219
 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):  0.00333 Pa (2.5E-005 mm Hg)
  Log Koa (Koawin est  ): 12.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0009 
       Octanol/air (Koa) model:  0.325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0315 
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.4167 E-12 cm3/molecule-sec
      Half-Life =     1.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0493 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.6
      Log Koc:  1.629 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+009  hours   (7.444E+007 days)
    Half-Life from Model Lake : 1.949E+010  hours   (8.121E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.12e-005       30.5         1000       
   Water     29.9            360          1000       
   Soil      70              720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 646 hr

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