ChemSpider 2D Image | N,N,N',N'-Tetraethyl-4,4'-biphenyldisulfonamide | C20H28N2O4S2

N,N,N',N'-Tetraethyl-4,4'-biphenyldisulfonamide

  • Molecular FormulaC20H28N2O4S2
  • Average mass424.577 Da
  • Monoisotopic mass424.149048 Da
  • ChemSpider ID1155298

More details:

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

[1,1'-Biphenyl]-4,4'-disulfonamide, N4,N4,N4',N4'-tetraethyl- [ACD/Index Name]
N,N,N',N'-Tetraethyl-4,4'-biphenyldisulfonamid [German] [ACD/IUPAC Name]
N,N,N',N'-Tetraethyl-4,4'-biphenyldisulfonamide [ACD/IUPAC Name]
N,N,N',N'-Tétraéthyl-4,4'-biphényldisulfonamide [French] [ACD/IUPAC Name]
N,N,N',N'-Tetraethylbiphenyl-4,4'-disulfonamide
4-[4-(diethylsulfamoyl)phenyl]-N,N-diethylbenzenesulfonamide
53999-71-6 [RN]
AC1LQS5S
AGN-PC-0K4I24
Ambcb5230010
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0014646.P001 [DBID]
CBMicro_014468 [DBID]
EU-0029237 [DBID]
MLS000530238 [DBID]
SMR000135215 [DBID]
ZINC01234539 [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: 557.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.8±32.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 113.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 511.60
    ACD/KOC (pH 5.5): 3024.50
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 511.60
    ACD/KOC (pH 7.4): 3024.50
    Polar Surface Area: 92 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 351.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-012  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  1.154
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -8.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5454
   Biowin2 (Non-Linear Model)     :   0.0465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2352  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2859
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1417
 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):  8.2E-008 Pa (6.15E-010 mm Hg)
  Log Koa (Koawin est  ): 11.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.6 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8623 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.482 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    :  2.257E+005
      Log Koc:  5.353 

 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 = 2.249 (BCF = 177.5)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.592E+006  hours   (2.747E+005 days)
    Half-Life from Model Lake : 7.192E+007  hours   (2.997E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.18            6.96         1000       
   Water     15.2            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  2.4             8.1e+003     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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