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Search term: YEMODLHXTXSMAT-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-[1-(4-Ethoxyphenyl)cyclohexyl]phenol | C20H24O2

4-[1-(4-Ethoxyphenyl)cyclohexyl]phenol

  • Molecular FormulaC20H24O2
  • Average mass296.403 Da
  • Monoisotopic mass296.177643 Da
  • ChemSpider ID1259575

More details:

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

4-[1-(4-Ethoxyphenyl)cyclohexyl]phenol [ACD/IUPAC Name]
4-[1-(4-Ethoxyphenyl)cyclohexyl]phenol [German] [ACD/IUPAC Name]
4-[1-(4-Éthoxyphényl)cyclohexyl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[1-(4-ethoxyphenyl)cyclohexyl]- [ACD/Index Name]
4-(1-(4-ethoxyphenyl)cyclohexyl)phenol
60557-97-3 [RN]

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

ZINC01467709 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 437.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 214.7±11.7 °C
    Index of Refraction: 1.573
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4864.97
    ACD/KOC (pH 5.5): 15163.58
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4857.56
    ACD/KOC (pH 7.4): 15140.49
    Polar Surface Area: 29 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 272.2±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-008  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  0.3297
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.524E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -6.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6702
   Biowin2 (Non-Linear Model)     :   0.5581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3716
   Biowin6 (MITI Non-Linear Model):   0.2264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6565
 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):  0.000132 Pa (9.89E-007 mm Hg)
  Log Koa (Koawin est  ): 12.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1579 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.928E+005
      Log Koc:  5.693 

 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 = 3.963 (BCF = 9187)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+005  hours   (5891 days)
    Half-Life from Model Lake : 1.542E+006  hours   (6.427E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.0276          3.24         1000       
   Water     3.44            900          1000       
   Soil      41.6            1.8e+003     1000       
   Sediment  54.9            8.1e+003     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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