ChemSpider 2D Image | N-Methylmethanesulfonamide | C2H7NO2S

N-Methylmethanesulfonamide

  • Molecular FormulaC2H7NO2S
  • Average mass109.147 Da
  • Monoisotopic mass109.019745 Da
  • ChemSpider ID88122

More details:






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

Methanesulfonamide, N-methyl- [ACD/Index Name]
N-Methyl methanesulfonamide
N-Methylmethanesulfonamide [ACD/IUPAC Name]
N-Méthylméthanesulfonamide [French] [ACD/IUPAC Name]
N-Methylmethansulfonamid [German] [ACD/IUPAC Name]
[1184-85-6]
1184-85-6 [RN]
'1184-85-6
4-04-00-00268 [Beilstein]
78-76-2 [RN]
More...

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

BRN 1633748 [DBID]
CCRIS 4693 [DBID]
NSC 137909 [DBID]
NSC137909 [DBID]
PubChem Substance ID 24891849 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown liquid Novochemy [NC-30854]
    • Safety:

      20/21/22 Novochemy [NC-30854]
      20/21/36/37/39 Novochemy [NC-30854]
      Flammable/Irritant/Air Sensitive/Keep Cold/Store under Argon SynQuest 8169-1-11
      GHS02; GHS07; GHS09 Novochemy [NC-30854]
      H332; H403 Novochemy [NC-30854]
      IRRITANT Matrix Scientific 074990
      P309+P311; P211; P242 Novochemy [NC-30854]
      Warning Novochemy [NC-30854]
      Xn Novochemy [NC-30854]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 163.7±23.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 52.8±22.6 °C
Index of Refraction: 1.433
Molar Refractivity: 23.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.95
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.72
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.72
Polar Surface Area: 55 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 91.4±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.617e+005
       log Kow used: -0.61 (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 :   4.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -3.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6956
   Biowin2 (Non-Linear Model)     :   0.8114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9580  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.3575
 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):  93.3 Pa (0.7 mm Hg)
  Log Koa (Koawin est  ): 3.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  3.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3256 E-12 cm3/molecule-sec
      Half-Life =     4.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.139
      Log Koc:  0.961 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      132.9  hours   (5.537 days)
    Half-Life from Model Lake :       1537  hours   (64.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.12            110          1000       
   Water     45.8            360          1000       
   Soil      48              720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 357 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.617e+005
       log Kow used: -0.61 (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 :   4.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -3.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6956
   Biowin2 (Non-Linear Model)     :   0.8114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9580  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.3575
 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):  93.3 Pa (0.7 mm Hg)
  Log Koa (Koawin est  ): 3.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  3.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3256 E-12 cm3/molecule-sec
      Half-Life =     4.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.139
      Log Koc:  0.961 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      132.9  hours   (5.537 days)
    Half-Life from Model Lake :       1537  hours   (64.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.12            110          1000       
   Water     45.8            360          1000       
   Soil      48              720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 357 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.617e+005
       log Kow used: -0.61 (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 :   4.64E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.057E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -3.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6956
   Biowin2 (Non-Linear Model)     :   0.8114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9580  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3883
   Biowin6 (MITI Non-Linear Model):   0.3575
 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):  93.3 Pa (0.7 mm Hg)
  Log Koa (Koawin est  ): 3.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-008 
       Octanol/air (Koa) model:  3.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.57E-006 
       Octanol/air (Koa) model:  2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3256 E-12 cm3/molecule-sec
      Half-Life =     4.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.139
      Log Koc:  0.961 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      132.9  hours   (5.537 days)
    Half-Life from Model Lake :       1537  hours   (64.05 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.12            110          1000       
   Water     45.8            360          1000       
   Soil      48              720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 357 hr




                    

Click to predict properties on the Chemicalize site






Advertisement