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Search term: MF = 'C_{8}H_{11}NO_{2}S'
ChemSpider 2D Image | N-Methyl-p-toluenesulfonamide | C8H11NO2S

N-Methyl-p-toluenesulfonamide

  • Molecular FormulaC8H11NO2S
  • Average mass185.243 Da
  • Monoisotopic mass185.051056 Da
  • ChemSpider ID12026

More details:

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

211-366-8 [EINECS]
640-61-9 [RN]
Benzenesulfonamide, N,4-dimethyl- [ACD/Index Name]
N,4-Dimethylbenzenesulfonamide [ACD/IUPAC Name]
N,4-Diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N,4-Dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
N-Methyl-p-toluenesulfonamide
p-Toluenesulfonamide, N-methyl-
(p-Tolylsulfonyl)methylamine
[640-61-9] [RN]
More...

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

MFCD00008285 [DBID]
148601_ALDRICH [DBID]
AI3-00115 [DBID]
Enamine_005786 [DBID]
MLS000530144 [DBID]
NSC 2223 [DBID]
NSC 36991 [DBID]
NSC2223 [DBID]
NSC36991 [DBID]
SMR000135122 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 296.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 133.1±25.4 °C
Index of Refraction: 1.532
Molar Refractivity: 48.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.03
ACD/KOC (pH 5.5): 125.99
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.03
ACD/KOC (pH 7.4): 125.98
Polar Surface Area: 55 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 156.3±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) =  1.38
    Log Kow (Exper. database match) =  1.28
       Exper. Ref:  Larsen,JD et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00035  (Modified Grain method)
    MP  (exp database):  78.5 deg C
    Subcooled liquid VP: 0.00113 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):  4188
       log Kow used: 1.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2434.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (exp database)
  Log Kaw used:  -4.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7140
   Biowin2 (Non-Linear Model)     :   0.7222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2358
   Biowin6 (MITI Non-Linear Model):   0.1177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0030
 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):  0.151 Pa (0.00113 mm Hg)
  Log Koa (Koawin est  ): 5.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-005 
       Octanol/air (Koa) model:  1.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000719 
       Mackay model           :  0.00159 
       Octanol/air (Koa) model:  8.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4891 E-12 cm3/molecule-sec
      Half-Life =     4.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  359.3
      Log Koc:  2.555 

 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 = 0.286 (BCF = 1.93)
       log Kow used: 1.28 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      782.6  hours   (32.61 days)
    Half-Life from Model Lake :       8652  hours   (360.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.71            103          1000       
   Water     43.3            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.099           8.1e+003     0          
     Persistence Time: 701 hr

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