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Search term: MF = 'C_{21}H_{22}O_{3}S'
ChemSpider 2D Image | 4-[(4-Methylphenyl)sulfonyl]-1-(phenylethynyl)cyclohexanol | C21H22O3S

4-[(4-Methylphenyl)sulfonyl]-1-(phenylethynyl)cyclohexanol

  • Molecular FormulaC21H22O3S
  • Average mass354.463 Da
  • Monoisotopic mass354.128967 Da
  • ChemSpider ID12284145

More details:

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

4-[(4-Methylphenyl)sulfonyl]-1-(phenylethinyl)cyclohexanol [German] [ACD/IUPAC Name]
4-[(4-Methylphenyl)sulfonyl]-1-(phenylethynyl)cyclohexanol [ACD/IUPAC Name]
4-[(4-Méthylphényl)sulfonyl]-1-(phényléthynyl)cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 4-[(4-methylphenyl)sulfonyl]-1-(2-phenylethynyl)- [ACD/Index Name]
4-(4-METHYLBENZENESULFONYL)-1-(2-PHENYLETHYNYL)CYCLOHEXAN-1-OL

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

Density: 1.3±0.1 g/cm3
Boiling Point: 566.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.5±3.0 kJ/mol
Flash Point: 296.6±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 464.91
ACD/KOC (pH 5.5): 2824.25
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 464.90
ACD/KOC (pH 7.4): 2824.23
Polar Surface Area: 63 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 279.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 2.54E-010 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):  3.454
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.904 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.659E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -10.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5776
   Biowin2 (Non-Linear Model)     :   0.2023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1509  (months      )
   Biowin4 (Primary Survey Model) :   3.1192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0680
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9512
 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):  3.39E-008 Pa (2.54E-010 mm Hg)
  Log Koa (Koawin est  ): 14.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.6 
       Octanol/air (Koa) model:  36.7 
   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 =  63.8346 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.011 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  2.701E+004
      Log Koc:  4.431 

 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 = 2.209 (BCF = 161.9)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.12E+009  hours   (4.668E+007 days)
    Half-Life from Model Lake : 1.222E+010  hours   (5.092E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0179          4            1000       
   Water     9.6             1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  1.67            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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