ChemSpider 2D Image | N-(Ethylsulfonyl)-N-methylglycine | C5H11NO4S

N-(Ethylsulfonyl)-N-methylglycine

  • Molecular FormulaC5H11NO4S
  • Average mass181.210 Da
  • Monoisotopic mass181.040878 Da
  • ChemSpider ID11863794

More details:

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

[(ethylsulfonyl)(methyl)amino]acetic acid
2-(N-methylethanesulfonamido)acetic acid
926268-83-9 [RN]
Glycine, N-(ethylsulfonyl)-N-methyl- [ACD/Index Name]
N-(Ethylsulfonyl)-N-methylglycin [German] [ACD/IUPAC Name]
N-(Ethylsulfonyl)-N-methylglycine [ACD/IUPAC Name]
N-(Éthylsulfonyl)-N-méthylglycine [French] [ACD/IUPAC Name]
(N-METHYLETHANESULFONAMIDO)ACETIC ACID
MFCD09050994

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

Density: 1.4±0.1 g/cm3
Boiling Point: 334.2±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.4±6.0 kJ/mol
Flash Point: 155.9±28.4 °C
Index of Refraction: 1.502
Molar Refractivity: 39.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 134.0±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000563 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):  4.853e+005
       log Kow used: -0.65 (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 :   2.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.009E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -7.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7340
   Biowin2 (Non-Linear Model)     :   0.7462
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1633  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9719  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4539
   Biowin6 (MITI Non-Linear Model):   0.3378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9157
 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):  0.0751 Pa (0.000563 mm Hg)
  Log Koa (Koawin est  ): 6.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-005 
       Octanol/air (Koa) model:  6.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00144 
       Mackay model           :  0.00319 
       Octanol/air (Koa) model:  5.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7519 E-12 cm3/molecule-sec
      Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00231 (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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.921E+005  hours   (1.634E+004 days)
    Half-Life from Model Lake : 4.278E+006  hours   (1.782E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0463          16.3         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 570 hr

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