ChemSpider 2D Image | 2-(Adamantan-2-yl)-4-[(4-hydroxyphenyl)sulfonyl]phenol | C22H24O4S

2-(Adamantan-2-yl)-4-[(4-hydroxyphenyl)sulfonyl]phenol

  • Molecular FormulaC22H24O4S
  • Average mass384.489 Da
  • Monoisotopic mass384.139526 Da
  • ChemSpider ID4234198

More details:

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

2-(Adamantan-2-yl)-4-[(4-hydroxyphenyl)sulfonyl]phenol [ACD/IUPAC Name]
2-(Adamantan-2-yl)-4-[(4-hydroxyphenyl)sulfonyl]phenol [German] [ACD/IUPAC Name]
2-(Adamantan-2-yl)-4-[(4-hydroxyphényl)sulfonyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[(4-hydroxyphenyl)sulfonyl]-2-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
2-adamantan-2-yl-4-[(4-hydroxyphenyl)sulfonyl]phenol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 293.1±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 103.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1835.84
ACD/KOC (pH 5.5): 7523.85
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 849.60
ACD/KOC (pH 7.4): 3481.93
Polar Surface Area: 83 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 288.9±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-013  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  0.5009
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -12.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8508
   Biowin2 (Non-Linear Model)     :   0.4858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1071
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1941
 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):  5.52E-009 Pa (4.14E-011 mm Hg)
  Log Koa (Koawin est  ): 18.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  543 
       Octanol/air (Koa) model:  3.05E+005 
   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 =  40.4202 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.129E+006
      Log Koc:  6.495 

 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 = 3.323 (BCF = 2105)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.511E+011  hours   (1.463E+010 days)
    Half-Life from Model Lake :  3.83E+012  hours   (1.596E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.000596        6.35         1000       
   Water     7               900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  25.6            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

Click to predict properties on the Chemicalize site


Advertisement