ChemSpider 2D Image | N,N'-(1,6-Hexanediyldicarbamoyl)dibenzenesulfonamide | C20H26N4O6S2

N,N'-(1,6-Hexanediyldicarbamoyl)dibenzenesulfonamide

  • Molecular FormulaC20H26N4O6S2
  • Average mass482.574 Da
  • Monoisotopic mass482.129364 Da
  • ChemSpider ID87692

More details:

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

Benzenesulfonamide, N,N'-[1,6-hexanediylbis(iminocarbonyl)]bis- [ACD/Index Name]
N,N'-(1,6-Hexandiyldicarbamoyl)dibenzolsulfonamid [German] [ACD/IUPAC Name]
N,N'-(1,6-Hexanediyldicarbamoyl)dibenzenesulfonamide [ACD/IUPAC Name]
N,N'-(1,6-Hexanediyldicarbamoyl)dibenzènesulfonamide [French] [ACD/IUPAC Name]
(((((6-((((Phenylsulfonyl)amino)carbonyl)amino)hexyl)amino)carbonyl)amino)sulfonyl)benzene
{1,1'-Hexamethylenebis[3,3'-phenylsulfonylurea]}
1, 6-Hexanediamine, {N,N'-bis[benzenesulfonamidocarbonyl]-}
1, 6-Hexanediamine, N,N'-bis[benzenesulfonamidocarbonyl]-
1,1'-Hexamethylenebis(3,3'-phenylsulfonylurea)
1,1'-Hexamethylenebis[3,3'-phenylsulfonylurea]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS126245 [DBID]
AIDS-126245 [DBID]
BRN 3513284 [DBID]
NSC 102099 [DBID]
NSC102099 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.582
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.03
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 362.4±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-017  (Modified Grain method)
    Subcooled liquid VP: 4.74E-014 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):  8.362
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -19.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7740
   Biowin2 (Non-Linear Model)     :   0.4389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1768  (months      )
   Biowin4 (Primary Survey Model) :   3.1613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3448
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4741
 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):  6.32E-012 Pa (4.74E-014 mm Hg)
  Log Koa (Koawin est  ): 22.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+005 
       Octanol/air (Koa) model:  4.34E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9063 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.537E+004
      Log Koc:  4.815 

 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 = 1.143 (BCF = 13.9)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.783E+018  hours   (1.576E+017 days)
    Half-Life from Model Lake : 4.127E+019  hours   (1.719E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       9.61e-008       12.9         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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