ChemSpider 2D Image | MFCD01848146 | C17H14N2O5S

MFCD01848146

  • Molecular FormulaC17H14N2O5S
  • Average mass358.368 Da
  • Monoisotopic mass358.062347 Da
  • ChemSpider ID2154307

More details:

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

2-((1-(4-METHOXYPHENYL)-2,5-DIOXO-3-PYRROLIDINYL)THIO)NICOTINIC ACID
2-{[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}nicotinic acid [ACD/IUPAC Name]
2-{[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}nicotinsäure [German] [ACD/IUPAC Name]
2-{[1-(4-Methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}nicotinic acid
3-Pyridinecarboxylic acid, 2-[[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thio]- [ACD/Index Name]
Acide 2-{[1-(4-méthoxyphényl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}nicotinique [French] [ACD/IUPAC Name]
MFCD01848146
2-((1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
2-[1-(4-methoxyphenyl)-2,5-dioxoazolidin-3-ylthio]pyridine-3-carboxylic acid
2-[1-(4-Methoxy-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-nicotinic acid
More...

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

BAS 03571446 [DBID]
BIM-0039778.P001 [DBID]
CBMicro_039808 [DBID]
MLS000123938 [DBID]
SMR000124492 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 687.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.9±3.0 kJ/mol
    Flash Point: 369.7±31.5 °C
    Index of Refraction: 1.689
    Molar Refractivity: 90.5±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): -1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 122 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 80.5±5.0 dyne/cm
    Molar Volume: 237.0±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-014  (Modified Grain method)
    Subcooled liquid VP: 3.77E-011 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):  1306
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.221E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7311
   Biowin2 (Non-Linear Model)     :   0.7216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2228  (months      )
   Biowin4 (Primary Survey Model) :   3.3968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2748
   Biowin6 (MITI Non-Linear Model):   0.0281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0926
 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):  5.03E-009 Pa (3.77E-011 mm Hg)
  Log Koa (Koawin est  ): 15.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  597 
       Octanol/air (Koa) model:  1.91E+003 
   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 =  43.5576 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.947 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    :  163.7
      Log Koc:  2.214 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.558E+013  hours   (2.733E+012 days)
    Half-Life from Model Lake : 7.155E+014  hours   (2.981E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       8.05e-006       5.89         1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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