ChemSpider 2D Image | 4,4'-Sulfinyldiphenol | C12H10O3S

4,4'-Sulfinyldiphenol

  • Molecular FormulaC12H10O3S
  • Average mass234.271 Da
  • Monoisotopic mass234.035065 Da
  • ChemSpider ID67078

More details:

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

1774-34-1 [RN]
4,4'-Sulfinyldiphenol [ACD/IUPAC Name]
4,4'-Sulfinyldiphenol [German] [ACD/IUPAC Name]
4,4'-Sulfinyldiphénol [French] [ACD/IUPAC Name]
Bis(4-hydroxyphenyl)sulfoxide
Phenol, 4,4'-sulfinylbis- [ACD/Index Name]
4-(4-HYDROXYBENZENESULFINYL)PHENOL
4-(4-hydroxyphenyl)sulfinylphenol
4, 4'-Sulfinyldiphenol
4,4'-Dihydroxydiphenyl sulfoxide
More...

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

NCI60_001513 [DBID]
NSC 1806 [DBID]
NSC1806 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 485.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 247.5±24.6 °C
Index of Refraction: 1.753
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.46
ACD/KOC (pH 5.5): 146.59
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.26
ACD/KOC (pH 7.4): 123.07
Polar Surface Area: 77 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 92.2±5.0 dyne/cm
Molar Volume: 155.2±5.0 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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-009  (Modified Grain method)
    Subcooled liquid VP: 1.73E-007 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):  1.245e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2488.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -15.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8676
   Biowin2 (Non-Linear Model)     :   0.8175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7942  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2094
   Biowin6 (MITI Non-Linear Model):   0.0912
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  2.31E-005 Pa (1.73E-007 mm Hg)
  Log Koa (Koawin est  ): 16.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  3.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.824 
       Mackay model           :  0.912 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5305 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6294
      Log Koc:  3.799 

 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 = 0.152 (BCF = 1.419)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.188E+013  hours   (1.745E+012 days)
    Half-Life from Model Lake : 4.568E+014  hours   (1.903E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.31e-009       3.44         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr

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