ChemSpider 2D Image | 4,4'-Sulfonylbis(N-butylaniline) | C20H28N2O2S

4,4'-Sulfonylbis(N-butylaniline)

  • Molecular FormulaC20H28N2O2S
  • Average mass360.513 Da
  • Monoisotopic mass360.187134 Da
  • ChemSpider ID4956163

More details:






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

4,4'-Sulfonylbis(N-butylanilin) [German] [ACD/IUPAC Name]
4,4'-Sulfonylbis(N-butylaniline) [ACD/IUPAC Name]
4,4'-Sulfonylbis(N-butylaniline) [French] [ACD/IUPAC Name]
Benzenamine, 4,4'-sulfonylbis[N-butyl- [ACD/Index Name]
4,4'-Dibutyrylaminodiphenyl sulfone
59429-40-2 [RN]
Dds-dba
N-BUTYL-4-[4-(BUTYLAMINO)BENZENESULFONYL]ANILINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 542.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.8±25.9 °C
Index of Refraction: 1.577
Molar Refractivity: 104.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1115.51
ACD/KOC (pH 5.5): 5284.15
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1115.57
ACD/KOC (pH 7.4): 5284.41
Polar Surface Area: 67 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 315.7±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-010  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  0.414
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.909E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -10.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3253
   Biowin2 (Non-Linear Model)     :   0.0965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7293  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3127
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1217
 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):  6.91E-006 Pa (5.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  472 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0666 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.056E+005
      Log Koc:  5.023 

 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 = 3.007 (BCF = 1016)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+009  hours   (5.635E+007 days)
    Half-Life from Model Lake : 1.475E+010  hours   (6.147E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.000129        5.7          1000       
   Water     8.99            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  13.5            8.1e+003     0          
     Persistence Time: 2.12e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement