ChemSpider 2D Image | N,N-Diallyl-2,4,6-trimethylbenzenesulfonamide | C15H21NO2S

N,N-Diallyl-2,4,6-trimethylbenzenesulfonamide

  • Molecular FormulaC15H21NO2S
  • Average mass279.398 Da
  • Monoisotopic mass279.129303 Da
  • ChemSpider ID698870

More details:

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

2,4,6-trimethyl-N,N-bis(prop-2-en-1-yl)benzene-1-sulfonamide
2,4,6-trimethyl-N,N-bis(prop-2-en-1-yl)benzenesulfonamide
Benzenesulfonamide, 2,4,6-trimethyl-N,N-di-2-propen-1-yl- [ACD/Index Name]
N,N-Diallyl-2,4,6-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N,N-Diallyl-2,4,6-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Diallyl-2,4,6-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
2,4,6-trimethyl-N,N-bis(prop-2-enyl)benzenesulfonamide
2,4,6-trimethyl-N,N-di(prop-2-en-1-yl)benzenesulfonamide
330467-21-5 [RN]
benzenesulfonamide, 2,4,6-trimethyl-N,N-di-2-propenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00304543 [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: 392.0±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.2±3.0 kJ/mol
    Flash Point: 190.9±30.7 °C
    Index of Refraction: 1.533
    Molar Refractivity: 80.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 881.45
    ACD/KOC (pH 5.5): 4464.50
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 881.45
    ACD/KOC (pH 7.4): 4464.50
    Polar Surface Area: 46 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 260.0±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  2.93
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.920E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -3.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7785
   Biowin2 (Non-Linear Model)     :   0.6841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1577
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8593
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 8.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  3.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.00244 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7973 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.650 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.497E+004
      Log Koc:  4.175 

 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 = 2.673 (BCF = 471.3)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        209  hours   (8.71 days)
    Half-Life from Model Lake :       2421  hours   (100.9 days)

 Removal In Wastewater Treatment:
    Total removal:              49.69  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.09  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.105           2.56         1000       
   Water     15.5            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  8.86            8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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