ChemSpider 2D Image | 2-[(2,4-Dinitrophenyl)sulfanyl]nicotinic acid | C12H7N3O6S

2-[(2,4-Dinitrophenyl)sulfanyl]nicotinic acid

  • Molecular FormulaC12H7N3O6S
  • Average mass321.266 Da
  • Monoisotopic mass321.005554 Da
  • ChemSpider ID2633717

More details:

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

2-[(2,4-Dinitrophenyl)sulfanyl]nicotinic acid [ACD/IUPAC Name]
2-[(2,4-Dinitrophenyl)sulfanyl]nicotinsäure [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[(2,4-dinitrophenyl)thio]- [ACD/Index Name]
Acide 2-[(2,4-dinitrophényl)sulfanyl]nicotinique [French] [ACD/IUPAC Name]
2-(2,4-dinitrophenylthio)pyridine-3-carboxylic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 523.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.4±30.1 °C
Index of Refraction: 1.723
Molar Refractivity: 75.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 97.6±5.0 dyne/cm
Molar Volume: 190.9±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-008 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):  42.67
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -13.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0068
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0237  (months      )
   Biowin4 (Primary Survey Model) :   3.1565  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2260
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7420
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 15.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  2.29E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5996 E-12 cm3/molecule-sec
      Half-Life =     6.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    80.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1371
      Log Koc:  3.137 

 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: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.095E+012  hours   (8.728E+010 days)
    Half-Life from Model Lake : 2.285E+013  hours   (9.521E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.76e-007       160          1000       
   Water     17.8            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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