ChemSpider 2D Image | bis(4-(4-aminophenoxy)phenyl)sulfone | C24H20N2O4S

bis(4-(4-aminophenoxy)phenyl)sulfone

  • Molecular FormulaC24H20N2O4S
  • Average mass432.492 Da
  • Monoisotopic mass432.114380 Da
  • ChemSpider ID23931

More details:

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

13080-89-2 [RN]
235-986-3 [EINECS]
4-(4-{[4-(4-AMINOPHENOXY)PHENYL]SULFONYL}PHENOXY)ANILINE
4,4'-[Sulfonylbis(4,1-phenyleneoxy)]dianiline [ACD/IUPAC Name]
4,4'-[Sulfonylbis(4,1-phénylèneoxy)]dianiline [French] [ACD/IUPAC Name]
4,4'-[Sulfonylbis(4,1-phenylenoxy)]dianilin [German] [ACD/IUPAC Name]
4-{4-[4-(4-AMINOPHENOXY)BENZENESULFONYL]PHENOXY}ANILINE
Benzenamine, 4,4'-[sulfonylbis(4,1-phenyleneoxy)]bis- [ACD/Index Name]
bis(4-(4-aminophenoxy)phenyl)sulfone
Bis[4-(4-aminophenoxy)phenyl]sulfone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2186439 [DBID]
CBDivE_006384 [DBID]
ZINC00639322 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.1±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 120.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 166.28
ACD/KOC (pH 5.5): 1312.76
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.64
ACD/KOC (pH 7.4): 1457.73
Polar Surface Area: 113 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 323.5±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-014  (Modified Grain method)
    Subcooled liquid VP: 1.18E-011 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):  0.1292
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025475 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.514E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -15.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3380
   Biowin2 (Non-Linear Model)     :   0.0794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8573  (months      )
   Biowin4 (Primary Survey Model) :   3.1612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3680
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8904
 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):  1.57E-009 Pa (1.18E-011 mm Hg)
  Log Koa (Koawin est  ): 20.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+003 
       Octanol/air (Koa) model:  3.13E+007 
   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 = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  3.066E+005
      Log Koc:  5.487 

 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 = 3.062 (BCF = 1153)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.172E+013  hours   (3.405E+012 days)
    Half-Life from Model Lake : 8.915E+014  hours   (3.714E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       8.73e-006       1.28         1000       
   Water     6.56            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

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