sulfasalazine C18H14N4O5S structure

Flashcard maker : Noel Macdonald

C18H14N4O5S structure
Molecular Formula C18H14N4O5S
Average mass 398.393 Da
Density 1.5┬▒0.1 g/cm3
Boiling Point 689.3┬▒65.0 °C at 760 mmHg
Flash Point 370.7┬▒34.3 °C
Molar Refractivity 102.4┬▒0.5 cm3
Polarizability 40.6┬▒0.5 10-24cm3
Surface Tension 65.7┬▒7.0 dyne/cm
Molar Volume 267.7┬▒7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Miscellaneous
    • Therapeutical Effect:

      Gastrointestinal Agents,Antirheumatic Agents Sean Ekins

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

Density: 1.5┬▒0.1 g/cm3
Boiling Point: 689.3┬▒65.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.1┬▒3.0 kJ/mol
Flash Point: 370.7┬▒34.3 °C
Index of Refraction: 1.691
Molar Refractivity: 102.4┬▒0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.68
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 150 Å2
Polarizability: 40.6┬▒0.5 10-24cm3
Surface Tension: 65.7┬▒7.0 dyne/cm
Molar Volume: 267.7┬▒7.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 611.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 264.64 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.27E-014 (Modified Grain method)
 MP (exp database): 220 dec deg C
 Subcooled liquid VP: 2.75E-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): 2.44
 log Kow used: 3.81 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.051855 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols-acid
 Salicylic Acid-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.19E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.877E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.81 (KowWin est)
 Log Kaw used: -16.048 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.858
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4541
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9485 (months )
 Biowin4 (Primary Survey Model) : 3.2489 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0209
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7737
 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): 3.67E-010 Pa (2.75E-012 mm Hg)
 Log Koa (Koawin est ): 19.858
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.18E+003 
 Octanol/air (Koa) model: 1.77E+007 
 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 = 13.8100 E-12 cm3/molecule-sec
 Half-Life = 0.775 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.294 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 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 : 1840
 Log Koc: 3.265 

 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: 3.81 (estimated)

 Volatilization from Water:
 Henry LC: 2.19E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.336E+014 hours (2.223E+013 days)
 Half-Life from Model Lake : 5.821E+015 hours (2.426E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 22.20 percent
 Total biodegradation: 0.26 percent
 Total sludge adsorption: 21.94 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 1.75e-006 18.6 1000 
 Water 8.73 1.44e+003 1000 
 Soil 89.6 2.88e+003 1000 
 Sediment 1.64 1.3e+004 0 
 Persistence Time: 2.89e+003 hr




 

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