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ChemSpider 2D Image | Methyl sulfamoylacetate | C3H7NO4S

Methyl sulfamoylacetate

  • Molecular FormulaC3H7NO4S
  • Average mass153.157 Da
  • Monoisotopic mass153.009583 Da
  • ChemSpider ID14734448

More details:

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

863641-00-3 [RN]
Acetic acid, 2-(aminosulfonyl)-, methyl ester [ACD/Index Name]
methyl 2-sulfamoylacetate
Methyl sulfamoylacetate [ACD/IUPAC Name]
Methyl-sulfamoylacetat [German] [ACD/IUPAC Name]
Sulfamoylacétate de méthyle [French] [ACD/IUPAC Name]
MFCD12783412 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 290.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.6±27.9 °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: -1.19
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.22
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.91
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) =  0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00729  (Modified Grain method)
    Subcooled liquid VP: 0.0155 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):  1595
       log Kow used: 0.72 (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 :   5.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.210E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (KowWin est)
  Log Kaw used:  -6.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8488
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0009  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6501
   Biowin6 (MITI Non-Linear Model):   0.7309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9544
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.07 Pa (0.0155 mm Hg)
  Log Koa (Koawin est  ): 7.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  6.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-005 
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  0.000501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4760 E-12 cm3/molecule-sec
      Half-Life =     4.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.291
      Log Koc:  0.517 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.553E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.258  days   
  Kb Half-Life at pH 7:      22.578  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.44E+005  hours   (6002 days)
    Half-Life from Model Lake : 1.572E+006  hours   (6.548E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.113           104          1000       
   Water     36.6            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 589 hr

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