ChemSpider 2D Image | 4,4'-Methylenebis(N,N-diethylbenzenesulfonamide) | C21H30N2O4S2

4,4'-Methylenebis(N,N-diethylbenzenesulfonamide)

  • Molecular FormulaC21H30N2O4S2
  • Average mass438.604 Da
  • Monoisotopic mass438.164703 Da
  • ChemSpider ID1135735

More details:

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

4,4'-Methylenbis(N,N-diethylbenzolsulfonamid) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(N,N-diethylbenzenesulfonamide) [ACD/IUPAC Name]
4,4'-Méthylènebis(N,N-diéthylbenzènesulfonamide) [French] [ACD/IUPAC Name]
Benzenesulfonamide, 4,4'-methylenebis[N,N-diethyl- [ACD/Index Name]
130823-95-9 [RN]
4-[[4-(diethylsulfamoyl)phenyl]methyl]-N,N-diethylbenzenesulfonamide
4-{4-[(diethylamino)sulfonyl]benzyl}-N,N-diethylbenzenesulfonamide
AC1LQRLY
AG-205/01874057
AGN-PC-0K4555
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_012889 [DBID]
ZINC01196042 [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: 565.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.1±32.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 118.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.60
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1321.93
    ACD/KOC (pH 5.5): 5967.04
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1321.93
    ACD/KOC (pH 7.4): 5967.04
    Polar Surface Area: 92 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 365.9±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-012  (Modified Grain method)
    Subcooled liquid VP: 7.13E-010 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):  0.5666
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.290E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -8.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5934
   Biowin2 (Non-Linear Model)     :   0.0665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1551  (months      )
   Biowin4 (Primary Survey Model) :   3.1464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3834
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2635
 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):  9.51E-008 Pa (7.13E-010 mm Hg)
  Log Koa (Koawin est  ): 12.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.6 
       Octanol/air (Koa) model:  0.347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4196 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.077E+005
      Log Koc:  5.610 

 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 = 2.448 (BCF = 280.7)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.757E+006  hours   (2.399E+005 days)
    Half-Life from Model Lake :  6.28E+007  hours   (2.617E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.112           6.68         1000       
   Water     11.5            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  4.3             1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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