ChemSpider 2D Image | N-(3-Methoxyphenyl)-2,4,6-trimethylbenzenesulfonamide | C16H19NO3S

N-(3-Methoxyphenyl)-2,4,6-trimethylbenzenesulfonamide

  • Molecular FormulaC16H19NO3S
  • Average mass305.392 Da
  • Monoisotopic mass305.108551 Da
  • ChemSpider ID681141

More details:

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

Benzenesulfonamide, N-(3-methoxyphenyl)-2,4,6-trimethyl- [ACD/Index Name]
N-(3-methoxyphenyl)-2,4,6-trimethylbenzene-1-sulfonamide
N-(3-Methoxyphenyl)-2,4,6-trimethylbenzenesulfonamide [ACD/IUPAC Name]
N-(3-Méthoxyphényl)-2,4,6-triméthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-(3-Methoxyphenyl)-2,4,6-trimethylbenzolsulfonamid [German] [ACD/IUPAC Name]
(3-methoxyphenyl)[(2,4,6-trimethylphenyl)sulfonyl]amine
349402-45-5 [RN]
MFCD00839012
N-(3-methoxyphenyl)-2,4,6-trimethyl-benzenesulfonamide
N-(3-Methoxy-phenyl)-2,4,6-trimethyl-benzenesulfonamide

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

BIM-0011614.P001 [DBID]
CBMicro_011724 [DBID]
MLS000106276 [DBID]
SMR000103245 [DBID]
ZINC00271502 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 451.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 226.6±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 84.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 784.41
    ACD/KOC (pH 5.5): 4103.62
    ACD/LogD (pH 7.4): 4.03
    ACD/BCF (pH 7.4): 642.46
    ACD/KOC (pH 7.4): 3360.99
    Polar Surface Area: 64 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 251.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  2.18
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.415E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -6.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8981
   Biowin2 (Non-Linear Model)     :   0.9341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2416  (months      )
   Biowin4 (Primary Survey Model) :   3.2787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1729
   Biowin6 (MITI Non-Linear Model):   0.0354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7534
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  0.00726 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2376 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3392
      Log Koc:  3.530 

 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 = 2.653 (BCF = 450.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.531E+004  hours   (2304 days)
    Half-Life from Model Lake : 6.035E+005  hours   (2.515E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.027           1.28         1000       
   Water     11.5            1.44e+003    1000       
   Soil      80.4            2.88e+003    1000       
   Sediment  8.01            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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