ChemSpider 2D Image | 4,4'-(1,3-ADAMANTANEDIYL)DIPHENOL | C22H24O2

4,4'-(1,3-ADAMANTANEDIYL)DIPHENOL

  • Molecular FormulaC22H24O2
  • Average mass320.425 Da
  • Monoisotopic mass320.177643 Da
  • ChemSpider ID3653295

More details:

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

37677-93-3 [RN]
4,4'-(1,3-ADAMANTANEDIYL)DIPHENOL
4,4'-Tricyclo[3.3.1.13,7]decan-1,3-diyldiphenol [German] [ACD/IUPAC Name]
4,4'-Tricyclo[3.3.1.13,7]decane-1,3-diyldiphenol [ACD/IUPAC Name]
4,4'-Tricyclo[3.3.1.13,7]décane-1,3-diyldiphénol [French] [ACD/IUPAC Name]
4,4'-Tricyclo[3.3.1.13,7]decane-1,3-diyldiphenol
Phenol, 4,4'-tricyclo[3.3.1.13,7]decane-1,3-diylbis- [ACD/Index Name]
1,3-Bis(4-hydroxyphenyl)adamantane
4,4-(1,3-ADAMANTANEDIYL)DIPHENOL
4,4'-(Adamantane-1,3-diyl)diphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

405051_ALDRICH [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 501.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 231.6±24.7 °C
    Index of Refraction: 1.667
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5176.70
    ACD/KOC (pH 5.5): 15852.72
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5152.17
    ACD/KOC (pH 7.4): 15777.60
    Polar Surface Area: 40 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 254.2±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  0.1426
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21636 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-012  atm-m3/mole
   Group Method:   4.25E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4588
   Biowin2 (Non-Linear Model)     :   0.0403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1796  (months      )
   Biowin4 (Primary Survey Model) :   3.1579  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2315
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0756
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 15.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  2.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.9416 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.953E+006
      Log Koc:  6.775 

 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 = 4.164 (BCF = 1.459e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.466E+010  hours   (1.028E+009 days)
    Half-Life from Model Lake :  2.69E+011  hours   (1.121E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       6.06e-006       2.68         1000       
   Water     1.8             1.44e+003    1000       
   Soil      46.4            2.88e+003    1000       
   Sediment  51.8            1.3e+004     0          
     Persistence Time: 5.67e+003 hr

    Click to predict properties on the Chemicalize site


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