ChemSpider 2D Image | N,N-Dibenzyl-2,5-dimethoxybenzenesulfonamide | C22H23NO4S

N,N-Dibenzyl-2,5-dimethoxybenzenesulfonamide

  • Molecular FormulaC22H23NO4S
  • Average mass397.487 Da
  • Monoisotopic mass397.134766 Da
  • ChemSpider ID1122384

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

Benzenesulfonamide, 2,5-dimethoxy-N,N-bis(phenylmethyl)- [ACD/Index Name]
N,N-Dibenzyl-2,5-dimethoxybenzenesulfonamide [ACD/IUPAC Name]
N,N-Dibenzyl-2,5-diméthoxybenzènesulfonamide [French] [ACD/IUPAC Name]
N,N-Dibenzyl-2,5-dimethoxybenzolsulfonamid [German] [ACD/IUPAC Name]
428494-93-3 [RN]
AC1LPX2N
AGN-PC-0K3WM7
AKOS002285729
AP-263/41329440
MCULE-7105936204
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01174326 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 574.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.1±3.0 kJ/mol
    Flash Point: 301.4±32.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 110.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.39
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3809.89
    ACD/KOC (pH 5.5): 12729.50
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3809.89
    ACD/KOC (pH 7.4): 12729.50
    Polar Surface Area: 64 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 324.4±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) =  4.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  518.80  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.27E-011  (Modified Grain method)
        Subcooled liquid VP: 9.15E-009 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):  0.3565
           log Kow used: 4.62 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.016822 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.64E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.067E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.62  (KowWin est)
      Log Kaw used:  -8.722  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.342
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0783
       Biowin2 (Non-Linear Model)     :   0.9958
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2485  (months      )
       Biowin4 (Primary Survey Model) :   3.4383  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0837
       Biowin6 (MITI Non-Linear Model):   0.0070
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2141
     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):  1.22E-006 Pa (9.15E-009 mm Hg)
      Log Koa (Koawin est  ): 13.342
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.46 
           Octanol/air (Koa) model:  5.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.989 
           Mackay model           :  0.995 
           Octanol/air (Koa) model:  0.998 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  32.6986 E-12 cm3/molecule-sec
          Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.925 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.446E+005
          Log Koc:  5.388 
    
     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 = 2.861 (BCF = 726.3)
           log Kow used: 4.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.516E+007  hours   (1.048E+006 days)
        Half-Life from Model Lake : 2.744E+008  hours   (1.144E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              62.16  percent
        Total biodegradation:        0.57  percent
        Total sludge adsorption:    61.60  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       0.023           7.85         1000       
       Water     7.89            1.44e+003    1000       
       Soil      81.8            2.88e+003    1000       
       Sediment  10.3            1.3e+004     0          
         Persistence Time: 2.91e+003 hr
    
    
    
    
                        

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