ChemSpider 2D Image | 2-[(2-amino-2-oxoethyl)thio]nicotinic acid | C8H8N2O3S

2-[(2-amino-2-oxoethyl)thio]nicotinic acid

  • Molecular FormulaC8H8N2O3S
  • Average mass212.226 Da
  • Monoisotopic mass212.025558 Da
  • ChemSpider ID5474993

More details:






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

2-[(2-Amino-2-oxoethyl)sulfanyl]nicotinic acid [ACD/IUPAC Name]
2-[(2-Amino-2-oxoethyl)sulfanyl]nicotinsäure [German] [ACD/IUPAC Name]
2-[(2-amino-2-oxoethyl)thio]nicotinic acid
3-Pyridinecarboxylic acid, 2-[(2-amino-2-oxoethyl)thio]- [ACD/Index Name]
Acide 2-[(2-amino-2-oxoéthyl)sulfanyl]nicotinique [French] [ACD/IUPAC Name]
2-(carbamoylmethylthio)pyridine-3-carboxylic acid
2-[(carbamoylmethyl)sulfanyl]pyridine-3-carboxylic acid
852695-22-8 [RN]
MFCD03168919 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 484.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 247.1±27.3 °C
Index of Refraction: 1.654
Molar Refractivity: 51.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.42
ACD/LogD (pH 5.5): -2.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 119 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 83.0±5.0 dyne/cm
Molar Volume: 141.5±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.48E-006 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):  5975
       log Kow used: -0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7321e+005 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 :   2.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.673E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -15.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8790
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5497  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7360  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6249
   Biowin6 (MITI Non-Linear Model):   0.5150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9145
 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):  0.000197 Pa (1.48E-006 mm Hg)
  Log Koa (Koawin est  ): 14.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  61.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.354 
       Mackay model           :  0.549 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8671 E-12 cm3/molecule-sec
      Half-Life =     1.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.6
      Log Koc:  1.575 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.496E+013  hours   (1.456E+012 days)
    Half-Life from Model Lake : 3.813E+014  hours   (1.589E+013 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       5.92e-010       28.9         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr




                    

Click to predict properties on the Chemicalize site






Advertisement