ChemSpider 2D Image | N,N-Diethyl-3,4-dimethylbenzenesulfonamide | C12H19NO2S

N,N-Diethyl-3,4-dimethylbenzenesulfonamide

  • Molecular FormulaC12H19NO2S
  • Average mass241.350 Da
  • Monoisotopic mass241.113647 Da
  • ChemSpider ID771535

More details:

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

Benzenesulfonamide, N,N-diethyl-3,4-dimethyl- [ACD/Index Name]
N,N-Diethyl-3,4-dimethylbenzenesulfonamide [ACD/IUPAC Name]
N,N-Diéthyl-3,4-diméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diethyl-3,4-dimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
[(3,4-dimethylphenyl)sulfonyl]diethylamine
428490-66-8 [RN]
AC1LH80F
AGN-PC-0JXJAT
CHEMBL1502622
HMS2393C13
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000530673 [DBID]
SMR000135651 [DBID]
ZINC00454510 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 355.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 168.6±30.7 °C
    Index of Refraction: 1.522
    Molar Refractivity: 67.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 173.72
    ACD/KOC (pH 5.5): 1396.03
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 173.72
    ACD/KOC (pH 7.4): 1396.03
    Polar Surface Area: 46 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 220.5±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000135 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):  56.7
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.913E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -3.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7420
   Biowin2 (Non-Linear Model)     :   0.6761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5161  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2014
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3009
 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):  0.018 Pa (0.000135 mm Hg)
  Log Koa (Koawin est  ): 6.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  1.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00598 
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.000145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3130 E-12 cm3/molecule-sec
      Half-Life =     0.554 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2662
      Log Koc:  3.425 

 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 = 1.706 (BCF = 50.77)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      209.7  hours   (8.739 days)
    Half-Life from Model Lake :       2418  hours   (100.8 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.71  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       0.529           13.3         1000       
   Water     18.8            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.561           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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