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Search term: MF = 'C_{21}H_{26}O_{2}'

ChemSpider 2D Image | 4,4'-(3,3,5-Trimethyl-1,1-cyclohexanediyl)diphenol | C21H26O2

4,4'-(3,3,5-Trimethyl-1,1-cyclohexanediyl)diphenol

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID3346809

More details:






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

129188-99-4 [RN]
4,4'-(3,3,5-Trimethyl-1,1-cyclohexandiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(3,3,5-Trimethyl-1,1-cyclohexanediyl)diphenol [ACD/IUPAC Name]
4,4'-(3,3,5-Triméthyl-1,1-cyclohexanediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-(3,3,5-Trimethylcyclohexane-1,1-diyl)diphenol
4,4'-(3,3,5-Trimethylcyclohexylidene)bisphenol
L6TJ A1 A1 CR DQ& CR DQ& E1 [WLN]
Phenol, 4,4'-(3,3,5-trimethylcyclohexylidene)bis- [ACD/Index Name]
1,1-bis-(4-hydroxyphenyl)-3,3,5-trimethyl cyclohexane
1,1-bis-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 450.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 202.8±21.4 °C
Index of Refraction: 1.567
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9400.39
ACD/KOC (pH 5.5): 24297.57
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9371.77
ACD/KOC (pH 7.4): 24223.58
Polar Surface Area: 40 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 288.5±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-009  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  0.1714
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.336E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -9.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4635
   Biowin2 (Non-Linear Model)     :   0.0461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2017  (months      )
   Biowin4 (Primary Survey Model) :   3.1723  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1909
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9937
 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):  7.75E-006 Pa (5.81E-008 mm Hg)
  Log Koa (Koawin est  ): 15.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  530 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9192 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.34E+006
      Log Koc:  6.369 

 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 = 4.145 (BCF = 1.397e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.668E+007  hours   (1.945E+006 days)
    Half-Life from Model Lake : 5.092E+008  hours   (2.122E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00102         2.92         1000       
   Water     1.86            1.44e+003    1000       
   Soil      46.3            2.88e+003    1000       
   Sediment  51.9            1.3e+004     0          
     Persistence Time: 5.57e+003 hr




                    

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