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ChemSpider 2D Image | 2-Amino-2-oxoethyl methanesulfonate | C3H7NO4S

2-Amino-2-oxoethyl methanesulfonate

  • Molecular FormulaC3H7NO4S
  • Average mass153.157 Da
  • Monoisotopic mass153.009583 Da
  • ChemSpider ID147107

More details:

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

2-Amino-2-oxoethyl methanesulfonate [ACD/IUPAC Name]
2-Amino-2-oxoethyl-methansulfonat [German] [ACD/IUPAC Name]
Acetamide, 2-[(methylsulfonyl)oxy]- [ACD/Index Name]
Méthanesulfonate de 2-amino-2-oxoéthyle [French] [ACD/IUPAC Name]
24466-68-0 [RN]
2836-31-9 [RN]
Acetamide,2-[(methylsulfonyl)oxy]-
Glycolamide, methanesulfonate (ester)
GLYCOLAMIDE,METHANESULFONATE ( ESTER)
MFCD20698687

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

Density: 1.4±0.1 g/cm3
Boiling Point: 421.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 208.5±24.0 °C
Index of Refraction: 1.481
Molar Refractivity: 30.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.88
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.77
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.77
Polar Surface Area: 95 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 106.2±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) =  -2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000379 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: -2.65 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.874E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.65  (KowWin est)
  Log Kaw used:  -9.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8848
   Biowin2 (Non-Linear Model)     :   0.9714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8065  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8322  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4330
   Biowin6 (MITI Non-Linear Model):   0.3633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2146
 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):  0.0505 Pa (0.000379 mm Hg)
  Log Koa (Koawin est  ): 7.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-005 
       Octanol/air (Koa) model:  3.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00214 
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.000248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6263 E-12 cm3/molecule-sec
      Half-Life =     4.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.881
      Log Koc:  0.995 

 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: -2.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+008  hours   (6.972E+006 days)
    Half-Life from Model Lake : 1.825E+009  hours   (7.606E+007 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       0.000102        97.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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