ChemSpider 2D Image | (Methylsulfamoyl)acetic acid | C3H7NO4S

(Methylsulfamoyl)acetic acid

  • Molecular FormulaC3H7NO4S
  • Average mass153.157 Da
  • Monoisotopic mass153.009583 Da
  • ChemSpider ID19106144

More details:

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

(Methylsulfamoyl)acetic acid [ACD/IUPAC Name]
(Methylsulfamoyl)essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[(methylamino)sulfonyl]- [ACD/Index Name]
Acide (méthylsulfamoyl)acétique [French] [ACD/IUPAC Name]
1042583-72-1 [RN]
2-(methylsulfamoyl)acetic acid
MFCD11168963 [MDL number]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 339.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.0±6.0 kJ/mol
Flash Point: 159.0±28.4 °C
Index of Refraction: 1.498
Molar Refractivity: 30.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -3.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 102.5±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000218  (Modified Grain method)
    Subcooled liquid VP: 0.00126 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):  2783
       log Kow used: 0.90 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -8.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7473
   Biowin2 (Non-Linear Model)     :   0.8141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2253  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0123  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4875
   Biowin6 (MITI Non-Linear Model):   0.4226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9693
 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):  0.168 Pa (0.00126 mm Hg)
  Log Koa (Koawin est  ): 9.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-005 
       Octanol/air (Koa) model:  0.00138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000645 
       Mackay model           :  0.00143 
       Octanol/air (Koa) model:  0.0997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2487 E-12 cm3/molecule-sec
      Half-Life =     1.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.1E+007  hours   (8.751E+005 days)
    Half-Life from Model Lake : 2.291E+008  hours   (9.546E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00078         35.4         1000       
   Water     35.3            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr

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