ChemSpider 2D Image | 4,4'-(1,1-Cyclohexanediyl)bis(2-allylphenol) | C24H28O2

4,4'-(1,1-Cyclohexanediyl)bis(2-allylphenol)

  • Molecular FormulaC24H28O2
  • Average mass348.478 Da
  • Monoisotopic mass348.208923 Da
  • ChemSpider ID13677737

More details:

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

4,4'-(1,1-Cyclohexandiyl)bis(2-allylphenol) [German] [ACD/IUPAC Name]
4,4'-(1,1-Cyclohexanediyl)bis(2-allylphenol) [ACD/IUPAC Name]
4,4'-(1,1-Cyclohexanediyl)bis(2-allylphénol) [French] [ACD/IUPAC Name]
4,4'-cyclohexane-1,1-diylbis[2-(prop-2-en-1-yl)phenol]
Phenol, 4,4'-cyclohexylidenebis[2-(2-propen-1-yl)- [ACD/Index Name]
13,33-Di(prop-2-en-1-yl)-23,24,25,26-tetrahydro-22H-[11,21:21,31-terphenyl]-14,34-diol
112770-95-3 [RN]
2-allyl-4-(1-(3-allyl-4-hydroxyphenyl)cyclohexyl)phenol
PHENOL, 4,4'-CYCLOHEXYLIDENEBIS[2-(2-PROPENYL)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 483.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 212.7±23.3 °C
Index of Refraction: 1.593
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.15
ACD/BCF (pH 5.5): 27989.38
ACD/KOC (pH 5.5): 53056.73
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 27952.44
ACD/KOC (pH 7.4): 52986.70
Polar Surface Area: 40 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 318.9±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) =  7.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-011  (Modified Grain method)
    Subcooled liquid VP: 2.75E-009 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):  0.005351
       log Kow used: 7.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.205E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.79  (KowWin est)
  Log Kaw used:  -9.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7387
   Biowin2 (Non-Linear Model)     :   0.3337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1800  (months      )
   Biowin4 (Primary Survey Model) :   3.1338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0549
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1941
 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):  3.67E-007 Pa (2.75E-009 mm Hg)
  Log Koa (Koawin est  ): 16.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18 
       Octanol/air (Koa) model:  1.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.2337 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.11E+007
      Log Koc:  7.324 

 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 = 3.728 (BCF = 5340)
       log Kow used: 7.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.52E+007  hours   (2.3E+006 days)
    Half-Life from Model Lake : 6.022E+008  hours   (2.509E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00775         1.41         1000       
   Water     1.31            1.44e+003    1000       
   Soil      35.5            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 5.26e+003 hr

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