ChemSpider 2D Image | 4-[(2-Sulfanylethyl)amino]-2,6-pyridinedicarboxylic acid | C9H10N2O4S

4-[(2-Sulfanylethyl)amino]-2,6-pyridinedicarboxylic acid

  • Molecular FormulaC9H10N2O4S
  • Average mass242.252 Da
  • Monoisotopic mass242.036133 Da
  • ChemSpider ID121061

More details:






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

2,6-Pyridinedicarboxylic acid, 4-[(2-mercaptoethyl)amino]- [ACD/Index Name]
4-[(2-Sulfanylethyl)amino]-2,6-pyridindicarbonsäure [German] [ACD/IUPAC Name]
4-[(2-Sulfanylethyl)amino]-2,6-pyridinedicarboxylic acid [ACD/IUPAC Name]
Acide 4-[(2-sulfanyléthyl)amino]-2,6-pyridinedicarboxylique [French] [ACD/IUPAC Name]
2,6-Pyridinedicarboxylic acid, 4-((2-mercaptoethyl)amino)-
4-(N-(2-Mercaptoethyl))aminopyridine-2,6-dicarboxylic acid
88090-56-6 [RN]
MEPDA

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

Density: 1.5±0.1 g/cm3
Boiling Point: 593.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 312.6±30.1 °C
Index of Refraction: 1.691
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -2.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 83.1±3.0 dyne/cm
Molar Volume: 157.7±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-008  (Modified Grain method)
    Subcooled liquid VP: 7.79E-007 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):  7527
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.945E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -17.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5976
   Biowin2 (Non-Linear Model)     :   0.7044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3866  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6695
   Biowin6 (MITI Non-Linear Model):   0.4589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5916
 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):  0.000104 Pa (7.79E-007 mm Hg)
  Log Koa (Koawin est  ): 18.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0289 
       Octanol/air (Koa) model:  2.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.511 
       Mackay model           :  0.698 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7873 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.65
      Log Koc:  1.981 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.762E+015  hours   (3.651E+014 days)
    Half-Life from Model Lake : 9.559E+016  hours   (3.983E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.4e-012        4.77         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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