ChemSpider 2D Image | N-Methoxymethanesulfonamide | C2H7NO3S

N-Methoxymethanesulfonamide

  • Molecular FormulaC2H7NO3S
  • Average mass125.147 Da
  • Monoisotopic mass125.014664 Da
  • ChemSpider ID472590

More details:

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

Methanesulfonamide, N-methoxy- [ACD/Index Name]
N-(Methylsulfonyl)-O-methylhydroxylamine
N-Methoxymethanesulfonamide [ACD/IUPAC Name]
N-Méthoxyméthanesulfonamide [French] [ACD/IUPAC Name]
N-Methoxymethansulfonamid [German] [ACD/IUPAC Name]
80653-53-8 [RN]
MFCD21100310

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

Density: 1.3±0.1 g/cm3
Boiling Point: 164.0±23.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 53.0±22.6 °C
Index of Refraction: 1.435
Molar Refractivity: 25.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.00
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.46
Polar Surface Area: 64 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 97.8±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.248  (Modified Grain method)
    Subcooled liquid VP: 0.251 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):  1.997e+005
       log Kow used: -0.37 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.045E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -4.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6880
   Biowin2 (Non-Linear Model)     :   0.7741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9226  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3407
   Biowin6 (MITI Non-Linear Model):   0.2596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  33.5 Pa (0.251 mm Hg)
  Log Koa (Koawin est  ): 3.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-008 
       Octanol/air (Koa) model:  1.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-006 
       Mackay model           :  7.17E-006 
       Octanol/air (Koa) model:  1.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0853 E-12 cm3/molecule-sec
      Half-Life =     9.856 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   118.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.44
      Log Koc:  1.351 

 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: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      486.3  hours   (20.26 days)
    Half-Life from Model Lake :       5399  hours   (225 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.16            237          1000       
   Water     44.4            360          1000       
   Soil      49.4            720          1000       
   Sediment  0.0815          3.24e+003    0          
     Persistence Time: 389 hr

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