ChemSpider 2D Image | 4,4'-Sulfanediylbis(2-isopropylphenol) | C18H22O2S

4,4'-Sulfanediylbis(2-isopropylphenol)

  • Molecular FormulaC18H22O2S
  • Average mass302.431 Da
  • Monoisotopic mass302.134064 Da
  • ChemSpider ID395489

More details:

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

4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL
4,4'-Sulfandiylbis(2-isopropylphenol) [German] [ACD/IUPAC Name]
4,4'-Sulfanediylbis(2-isopropylphenol) [ACD/IUPAC Name]
4,4'-Sulfanediylbis(2-isopropylphénol) [French] [ACD/IUPAC Name]
Phenol, 4,4'-thiobis[2-(1-methylethyl)- [ACD/Index Name]
4-[(4-hydroxy-3-isopropylphenyl)sulfanyl]-2-isopropylphenol
4-{[4-hydroxy-3-(propan-2-yl)phenyl]sulfanyl}-2-(propan-2-yl)phenol

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

178 [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: 480.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 233.0±27.4 °C
Index of Refraction: 1.620
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5414.33
ACD/KOC (pH 5.5): 16370.31
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5391.78
ACD/KOC (pH 7.4): 16302.12
Polar Surface Area: 66 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 53.0±5.0 dyne/cm
Molar Volume: 256.8±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-009  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  0.2109
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.453E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9445
   Biowin2 (Non-Linear Model)     :   0.8436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0277
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0561
 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):  8.69E-006 Pa (6.52E-008 mm Hg)
  Log Koa (Koawin est  ): 16.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  8.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0909 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.529E+005
      Log Koc:  5.877 

 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 = 4.106 (BCF = 1.278e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.893E+008  hours   (3.289E+007 days)
    Half-Life from Model Lake :  8.61E+009  hours   (3.588E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       8.4e-005        4.74         1000       
   Water     2.63            900          1000       
   Soil      45.4            1.8e+003     1000       
   Sediment  51.9            8.1e+003     0          
     Persistence Time: 3.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement