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Search term: MF = 'C_{18}H_{23}NO_{4}S_{2}'
ChemSpider 2D Image | 3,4-Dimethoxy-N-{2-[(3-methylbenzyl)sulfanyl]ethyl}benzenesulfonamide | C18H23NO4S2

3,4-Dimethoxy-N-{2-[(3-methylbenzyl)sulfanyl]ethyl}benzenesulfonamide

  • Molecular FormulaC18H23NO4S2
  • Average mass381.509 Da
  • Monoisotopic mass381.106842 Da
  • ChemSpider ID1712296

More details:

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

3,4-Dimethoxy-N-{2-[(3-methylbenzyl)sulfanyl]ethyl}benzenesulfonamide [ACD/IUPAC Name]
3,4-Diméthoxy-N-{2-[(3-méthylbenzyl)sulfanyl]éthyl}benzènesulfonamide [French] [ACD/IUPAC Name]
3,4-Dimethoxy-N-{2-[(3-methylbenzyl)sulfanyl]ethyl}benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3,4-dimethoxy-N-[2-[[(3-methylphenyl)methyl]thio]ethyl]- [ACD/Index Name]
3,4-dimethoxy-N-{2-[(3-methylbenzyl)thio]ethyl}benzenesulfonamide

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

ZINC02992823 [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: 534.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.0±32.9 °C
Index of Refraction: 1.576
Molar Refractivity: 103.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.76
ACD/KOC (pH 5.5): 2411.20
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 372.65
ACD/KOC (pH 7.4): 2410.48
Polar Surface Area: 98 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 312.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-010  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  5.888
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.123E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8844
   Biowin2 (Non-Linear Model)     :   0.9349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1650  (months      )
   Biowin4 (Primary Survey Model) :   3.3830  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1106
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0378
 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):  3.35E-006 Pa (2.51E-008 mm Hg)
  Log Koa (Koawin est  ): 13.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0506 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.69E+004
      Log Koc:  4.671 

 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 = 1.852 (BCF = 71.09)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.796E+008  hours   (1.165E+007 days)
    Half-Life from Model Lake :  3.05E+009  hours   (1.271E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.001           5.46         1000       
   Water     9.65            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.515           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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