ChemSpider 2D Image | 2-[(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)sulfanyl]nicotinic acid | C16H12N2O4S

2-[(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)sulfanyl]nicotinic acid

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID2154035

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

2-[(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)sulfanyl]nicotinic acid [ACD/IUPAC Name]
2-[(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)sulfanyl]nicotinsäure [German] [ACD/IUPAC Name]
2-[(2,5-Dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]nicotinic acid
3-Pyridinecarboxylic acid, 2-[(2,5-dioxo-1-phenyl-3-pyrrolidinyl)thio]- [ACD/Index Name]
Acide 2-[(2,5-dioxo-1-phényl-3-pyrrolidinyl)sulfanyl]nicotinique [French] [ACD/IUPAC Name]
2-((2,5-dioxo-1-phenylpyrrolidin-3-yl)thio)nicotinic acid
2-(2,5-dioxo-1-phenylazolidin-3-ylthio)pyridine-3-carboxylic acid
2-(2,5-Dioxo-1-phenyl-pyrrolidin-3-ylsulfanyl)-nicotinic acid
2-[(2,5-dioxo-1-phenyl-3-pyrrolidinyl)thio]nicotinic acid
2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]pyridine-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04357856 [DBID]
ChemDiv1_007420 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 646.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.8±31.5 °C
Index of Refraction: 1.710
Molar Refractivity: 84.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 83.8±5.0 dyne/cm
Molar Volume: 215.2±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-010 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):  2321
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.419E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -13.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7416
   Biowin2 (Non-Linear Model)     :   0.7170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1767
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1169
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 14.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  94.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8953 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230
      Log Koc:  2.362 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.722E+012  hours   (1.551E+011 days)
    Half-Life from Model Lake : 4.061E+013  hours   (1.692E+012 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       3.76e-005       5.85         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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