2-Acrylamido-2-methyl-1-propane sulfonic acid C7H13NO4S structure

Flashcard maker : Mary Moore
Molecular FormulaC7H13NO4S
Average mass207.247 Da
Density1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity48.3±0.4 cm3
Polarizability19.2±0.5 10-24cm3
Surface Tension46.6±3.0 dyne/cm
Molar Volume163.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      180 °C TCI A0926
      195 °C (Decomposes) Alfa Aesar
      195 °C (Decomposes) Alfa Aesar A18924
      195 °C Biosynth J-200043
      195-200 °C (Literature) LabNetwork LN00194957
      185.5-186 °C FooDB FDB003221
    • Experimental Flash Point:

      160 °C LabNetwork LN00194957
    • Experimental Gravity:

      1.1 g/mL Alfa Aesar A18924
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      180 °C TCI
      180 °C TCI A0926
  • Miscellaneous
    • Safety:

      20-26-36/37/39-45 Alfa Aesar A18924
      22-34 Alfa Aesar A18924
      8 Alfa Aesar A18924
      Danger Alfa Aesar A18924
      Danger Biosynth J-200043
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A18924
      GHS05; GHS07 Biosynth J-200043
      H302; H332; H318; H335 Biosynth J-200043
      H314-H302 Alfa Aesar A18924
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A18924
      P261; P280; P305+P351+P338 Biosynth J-200043
  • Gas Chromatography
    • Retention Index (Kovats):

      1669 (estimated with error: 89) NIST Spectra mainlib_231696

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

Density:1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:1.502
Molar Refractivity:48.3±0.4 cm3
#H bond acceptors:5
#H bond donors:2
#Freely Rotating Bonds:4
#Rule of 5 Violations:0
ACD/LogD (pH 5.5):-5.28
ACD/BCF (pH 5.5):1.00
ACD/KOC (pH 5.5):1.00
ACD/LogD (pH 7.4):-5.40
ACD/BCF (pH 7.4):1.00
ACD/KOC (pH 7.4):1.00
Polar Surface Area:92 Å2
Polarizability:19.2±0.5 10-24cm3
Surface Tension:46.6±3.0 dyne/cm
Molar Volume:163.7±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) = -2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 401.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 160.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.75E-009 (Modified Grain method)
 Subcooled liquid VP: 1.67E-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): 1e+006
 log Kow used: -2.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.18E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.841E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -2.19 (KowWin est)
 Log Kaw used: -12.674 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.484
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7835
 Biowin2 (Non-Linear Model) : 0.9996
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6674 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7779 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3586
 Biowin6 (MITI Non-Linear Model): 0.1654
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4197
 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): 2.23E-005 Pa (1.67E-007 mm Hg)
 Log Koa (Koawin est ): 10.484
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.135 
 Octanol/air (Koa) model: 0.00748 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.83 
 Mackay model : 0.915 
 Octanol/air (Koa) model: 0.374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.3284 E-12 cm3/molecule-sec
 Half-Life = 0.655 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.861 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: -2.19 (estimated)

 Volatilization from Water:
 Henry LC: 5.18E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.627E+011 hours (6.78E+009 days)
 Half-Life from Model Lake : 1.775E+012 hours (7.396E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 5.13e-007 14.3 1000 
 Water 46.5 900 1000 
 Soil 53.5 1.8e+003 1000 
 Sediment 0.0892 8.1e+003 0 
 Persistence Time: 973 hr

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