ChemSpider 2D Image | 2-{[1-(2-Methyl-5-nitrophenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoic acid | C18H14N2O6S

2-{[1-(2-Methyl-5-nitrophenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoic acid

  • Molecular FormulaC18H14N2O6S
  • Average mass386.379 Da
  • Monoisotopic mass386.057251 Da
  • ChemSpider ID2193660

More details:

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

2-{[1-(2-Methyl-5-nitrophenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[1-(2-Methyl-5-nitrophenyl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoic acid [ACD/IUPAC Name]
2-{[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
Acide 2-{[1-(2-méthyl-5-nitrophényl)-2,5-dioxo-3-pyrrolidinyl]sulfanyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[1-(2-methyl-5-nitrophenyl)-2,5-dioxo-3-pyrrolidinyl]thio]- [ACD/Index Name]
2-((1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
2-[1-(2-methyl-5-nitrophenyl)-2,5-dioxoazolidin-3-ylthio]benzoic acid
2-[1-(2-methyl-5-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
2-[1-(2-Methyl-5-nitro-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-benzoic acid
2-{[1-(2-methyl-5-nitrophenyl)-2,5-dioxo-3-pyrrolidinyl]thio}benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 699.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.6±3.0 kJ/mol
    Flash Point: 377.0±31.5 °C
    Index of Refraction: 1.706
    Molar Refractivity: 97.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.23
    ACD/KOC (pH 5.5): 10.37
    ACD/LogD (pH 7.4): 0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 146 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 82.5±5.0 dyne/cm
    Molar Volume: 249.2±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-015  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  42.11
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.387E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -15.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4901
   Biowin2 (Non-Linear Model)     :   0.1206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1887  (months      )
   Biowin4 (Primary Survey Model) :   3.1211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1168
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2328
 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):  4.96E-010 Pa (3.72E-012 mm Hg)
  Log Koa (Koawin est  ): 16.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05E+003 
       Octanol/air (Koa) model:  1.63E+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 =  36.7161 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.496 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    :  438.6
      Log Koc:  2.642 

 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: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.717E+013  hours   (1.965E+012 days)
    Half-Life from Model Lake : 5.145E+014  hours   (2.144E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       9.33e-005       6.99         1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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