2-Naphthalenesulfonic acid C10H8O3S structure – Flashcards

Flashcard maker : Sean Hill

Molecular Formula C10H8O3S
Average mass 208.234 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 54.7±0.4 cm3
Polarizability 21.7±0.5 10-24cm3
Surface Tension 58.8±3.0 dyne/cm
Molar Volume 146.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      124 °C TCI N0437
      91 °C Jean-Claude Bradley Open Melting Point Dataset 20255
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      124 °C TCI
      124 °C TCI N0437
  • Miscellaneous
    • Safety:

      20-26-36/37/39-45-60 Alfa Aesar H56685
      34 Alfa Aesar H56685
      8 Alfa Aesar H56685
      Corrosive SynQuest 6664-1-18
      Danger Alfa Aesar H56685
      Danger Biosynth W-109067
      GHS05 Biosynth W-109067
      H314 Alfa Aesar H56685
      H314 Biosynth W-109067
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar H56685
      P280; P305+P351+P338; P310 Biosynth W-109067
      R35 SynQuest 6664-1-18
      S22,S24/25,S26,S36/37/39,S45 SynQuest 6664-1-18
  • Gas Chromatography
    • Retention Index (Kovats):

      1892 (estimated with error: 89) NIST Spectra mainlib_75929

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.670
Molar Refractivity: 54.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -2.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 146.3±3.0 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) = 0.01
 Log Kow (Exper. database match) = 0.63
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 391.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 139.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.54E-008 (Modified Grain method)
 MP (exp database): 91 deg C
 Subcooled liquid VP: 3.27E-007 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): 1.15e+004
 log Kow used: 0.63 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6e+004 mg/L (23 deg C)
 Exper. Ref: KAMEYA,T ET AL. (1995)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.7949e+005 mg/L
 Wat Sol (Exper. database match) = 60000.00
 Exper. Ref: KAMEYA,T ET AL. (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.46E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.796E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.63 (exp database)
 Log Kaw used: -7.998 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.628
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4246
 Biowin2 (Non-Linear Model) : 0.2736
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8812 (weeks )
 Biowin4 (Primary Survey Model) : 3.5689 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1723
 Biowin6 (MITI Non-Linear Model): 0.1227
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2088
 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): 4.36E-005 Pa (3.27E-007 mm Hg)
 Log Koa (Koawin est ): 8.628
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0688 
 Octanol/air (Koa) model: 0.000104 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.713 
 Mackay model : 0.846 
 Octanol/air (Koa) model: 0.00827 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.7580 E-12 cm3/molecule-sec
 Half-Life = 2.248 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.976 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 131.1
 Log Koc: 2.118 

 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: 0.63 (expkow database)

 Volatilization from Water:
 Henry LC: 2.46E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.434E+006 hours (1.431E+005 days)
 Half-Life from Model Lake : 3.747E+007 hours (1.561E+006 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 0.0106 54 1000 
 Water 36.9 360 1000 
 Soil 63 720 1000 
 Sediment 0.0702 3.24e+003 0 
 Persistence Time: 592 hr


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