ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide | C20H27NO4S

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide

  • Molecular FormulaC20H27NO4S
  • Average mass377.498 Da
  • Monoisotopic mass377.166077 Da
  • ChemSpider ID852833

More details:

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

Benzenesulfonamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,6-tetramethyl- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzenesulfonamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2,3,5,6-tétraméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzolsulfonamid [German] [ACD/IUPAC Name]
321706-27-8 [RN]
N-(3,4-dimethoxyphenethyl)-2,3,5,6-tetramethylbenzenesulfonamide
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,5,6-tetramethylbenzene-1-sulfonamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.5±32.9 °C
Index of Refraction: 1.545
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1790.99
ACD/KOC (pH 5.5): 7415.85
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1790.84
ACD/KOC (pH 7.4): 7415.23
Polar Surface Area: 73 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 330.3±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-010  (Modified Grain method)
    Subcooled liquid VP: 4.51E-008 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):  0.2926
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.641E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -7.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1050
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8744  (months      )
   Biowin4 (Primary Survey Model) :   3.1147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1728
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9316
 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):  6.01E-006 Pa (4.51E-008 mm Hg)
  Log Koa (Koawin est  ): 12.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.499 
       Octanol/air (Koa) model:  0.863 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5264 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.361E+004
      Log Koc:  4.804 

 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 = 3.049 (BCF = 1120)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.205E+006  hours   (9.186E+004 days)
    Half-Life from Model Lake : 2.405E+007  hours   (1.002E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0319          3.98         1000       
   Water     7.81            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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