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Search term: MF = 'C_{18}H_{14}N_{2}O_{6}S'

ChemSpider 2D Image | 2-({1-[4-(Methoxycarbonyl)phenyl]-2,5-dioxo-3-pyrrolidinyl}sulfanyl)nicotinic acid | C18H14N2O6S

2-({1-[4-(Methoxycarbonyl)phenyl]-2,5-dioxo-3-pyrrolidinyl}sulfanyl)nicotinic acid

  • Molecular FormulaC18H14N2O6S
  • Average mass386.379 Da
  • Monoisotopic mass386.057251 Da
  • ChemSpider ID2401673

More details:






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

2-({1-[4-(Methoxycarbonyl)phenyl]-2,5-dioxo-3-pyrrolidinyl}sulfanyl)nicotinic acid [ACD/IUPAC Name]
2-({1-[4-(Methoxycarbonyl)phenyl]-2,5-dioxo-3-pyrrolidinyl}sulfanyl)nicotinsäure [German] [ACD/IUPAC Name]
2-({1-[4-(Methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)nicotinic acid
3-Pyridinecarboxylic acid, 2-[[1-[4-(methoxycarbonyl)phenyl]-2,5-dioxo-3-pyrrolidinyl]thio]- [ACD/Index Name]
Acide 2-({1-[4-(méthoxycarbonyl)phényl]-2,5-dioxo-3-pyrrolidinyl}sulfanyl)nicotinique [French] [ACD/IUPAC Name]
2-((1-(4-(methoxycarbonyl)phenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
2-({1-[4-(methoxycarbonyl)phenyl]-2,5-dioxo-3-pyrrolidinyl}thio)nicotinic acid
2-({1-[4-(methoxycarbonyl)phenyl]-2,5-dioxopyrrolidin-3-yl}sulfanyl)pyridine-3-carboxylic acid
2-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
2-[1-(4-Methoxycarbonyl-phenyl)-2,5-dioxo-pyrrolidin-3-ylsulfanyl]-nicotinic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-845/41136402 [DBID]
BAS 04357939 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 710.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 383.3±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 83.1±5.0 dyne/cm
Molar Volume: 250.1±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 7.94E-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):  1427
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.738E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -16.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7601
   Biowin2 (Non-Linear Model)     :   0.9157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3400
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0864
 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):  1.06E-009 Pa (7.94E-012 mm Hg)
  Log Koa (Koawin est  ): 16.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+003 
       Octanol/air (Koa) model:  1.01E+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 =  35.6855 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.597 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    :  107.8
      Log Koc:  2.033 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.405E-001  L/mol-sec
  Kb Half-Life at pH 8:      57.080  days   
  Kb Half-Life at pH 7:       1.563  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.255E+014  hours   (2.606E+013 days)
    Half-Life from Model Lake : 6.823E+015  hours   (2.843E+014 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       5.53e-006       7.19         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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