ChemSpider 2D Image | N-Ethyl-p-toluenesulfonamide | C9H13NO2S

N-Ethyl-p-toluenesulfonamide

  • Molecular FormulaC9H13NO2S
  • Average mass199.270 Da
  • Monoisotopic mass199.066696 Da
  • ChemSpider ID6385

More details:






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

N-Ethyl-p-toluenesulfonamide
201-275-1 [EINECS]
2MSWR D1 [WLN]
80-39-7 [RN]
Benzenesulfonamide, N-ethyl-4-methyl- [ACD/Index Name]
Ethyl toluenesulfonamide
Ethyl tosylamide
MFCD00048511 [MDL number]
N1-Ethyl-4-methylbenzene-1-sulfonamide
N-Ethyl-4-methylbenzenesulfonamide [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

992S798SJB [DBID]
415367_ALDRICH [DBID]
AI3-04487 [DBID]
AI3-08014 [DBID]
BTB 12698 [DBID]
CCRIS 6037 [DBID]
CCRIS 6102 [DBID]
NCGC00091206-01 [DBID]
NCIOpen2_000527 [DBID]
NSC 68803 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 311.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 141.9±25.9 °C
Index of Refraction: 1.527
Molar Refractivity: 53.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.96
ACD/KOC (pH 5.5): 167.23
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 8.96
ACD/KOC (pH 7.4): 167.22
Polar Surface Area: 55 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 172.8±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000111  (Modified Grain method)
    Subcooled liquid VP: 0.000546 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):  1106
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  760.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -4.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7073
   Biowin2 (Non-Linear Model)     :   0.6805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2435
   Biowin6 (MITI Non-Linear Model):   0.1202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0290
 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):  0.0728 Pa (0.000546 mm Hg)
  Log Koa (Koawin est  ): 6.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-005 
       Octanol/air (Koa) model:  3.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  2.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0778 E-12 cm3/molecule-sec
      Half-Life =     1.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  662.7
      Log Koc:  2.821 

 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 = 0.743 (BCF = 5.539)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      609.1  hours   (25.38 days)
    Half-Life from Model Lake :       6764  hours   (281.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.17            25.5         1000       
   Water     33.2            900          1000       
   Soil      65.6            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 785 hr




                    

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