ChemSpider 2D Image | N,N-Diethyl-2,4,6-trimethylbenzenesulfonamide | C13H21NO2S

N,N-Diethyl-2,4,6-trimethylbenzenesulfonamide

  • Molecular FormulaC13H21NO2S
  • Average mass255.376 Da
  • Monoisotopic mass255.129303 Da
  • ChemSpider ID582266

More details:

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

67811-20-5 [RN]
Benzenesulfonamide, N,N-diethyl-2,4,6-trimethyl- [ACD/Index Name]
MFCD00092088 [MDL number]
N,N-Diethyl-2,4,6-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N,N-Diethyl-2,4,6-trimethyl-benzenesulfonamide
N,N-Diéthyl-2,4,6-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diethyl-2,4,6-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
AC1LDLHS
AC1Q2ZFJ
AGN-PC-0JUONY
More...

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

BAS 00625901 [DBID]
EU-0009766 [DBID]
TimTec1_003158 [DBID]
ZINC00029550 [DBID]
  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H55112
      36/37/38 Alfa Aesar H55112
      H315-H319-H335 Alfa Aesar H55112
      P261-P305+P351+P338-P302+P352-P321-P405-P501 Alfa Aesar H55112
      Warning Alfa Aesar H55112

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

Density: 1.1±0.1 g/cm3
Boiling Point: 363.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.8±30.7 °C
Index of Refraction: 1.519
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 598.37
ACD/KOC (pH 5.5): 3383.43
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 598.37
ACD/KOC (pH 7.4): 3383.43
Polar Surface Area: 46 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 236.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-006  (Modified Grain method)
    Subcooled liquid VP: 7.15E-005 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):  16.16
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.487E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -3.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7900
   Biowin2 (Non-Linear Model)     :   0.7528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1929
   Biowin6 (MITI Non-Linear Model):   0.0580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5773
 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):  0.00953 Pa (7.15E-005 mm Hg)
  Log Koa (Koawin est  ): 7.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  5.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.000465 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5318 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4402
      Log Koc:  3.644 

 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 = 2.127 (BCF = 134)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      195.7  hours   (8.156 days)
    Half-Life from Model Lake :       2269  hours   (94.56 days)

 Removal In Wastewater Treatment:
    Total removal:              17.72  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.27  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.4             10.1         1000       
   Water     17.4            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.88            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


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