ChemSpider 2D Image | 2-{[1-(2-Butoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}nicotinic acid | C20H20N2O5S

2-{[1-(2-Butoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}nicotinic acid

  • Molecular FormulaC20H20N2O5S
  • Average mass400.448 Da
  • Monoisotopic mass400.109283 Da
  • ChemSpider ID2213661

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

2-{[1-(2-Butoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}nicotinic acid [ACD/IUPAC Name]
2-{[1-(2-Butoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}nicotinsäure [German] [ACD/IUPAC Name]
2-{[1-(2-Butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}nicotinic acid
3-Pyridinecarboxylic acid, 2-[[1-(2-butoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thio]- [ACD/Index Name]
Acide 2-{[1-(2-butoxyphényl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}nicotinique [French] [ACD/IUPAC Name]
2-((1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
2-[1-(2-butoxyphenyl)-2,5-dioxoazolidin-3-ylthio]pyridine-3-carboxylic acid
2-[1-(2-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
2-[1-(2-Butoxy-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-nicotinic acid
2-{[1-(2-butoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}nicotinic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000089101 [DBID]
SMR000072784 [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: 675.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 362.4±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 122 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 285.5±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-015  (Modified Grain method)
    Subcooled liquid VP: 4.57E-012 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):  75.76
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.729E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -14.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8195
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2979
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8528
 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):  6.09E-010 Pa (4.57E-012 mm Hg)
  Log Koa (Koawin est  ): 16.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E+003 
       Octanol/air (Koa) model:  1.15E+004 
   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 =  55.0727 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.331 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    :  1049
      Log Koc:  3.021 

 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: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+013  hours   (1.236E+012 days)
    Half-Life from Model Lake : 3.236E+014  hours   (1.348E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.000155        4.66         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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