ChemSpider 2D Image | 2,6-DIBENZYLPHENOL | C20H18O

2,6-DIBENZYLPHENOL

  • Molecular FormulaC20H18O
  • Average mass274.356 Da
  • Monoisotopic mass274.135773 Da
  • ChemSpider ID227889

More details:

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

2,6-Dibenzylphenol [German] [ACD/IUPAC Name]
2,6-DIBENZYLPHENOL [ACD/IUPAC Name]
2,6-Dibenzylphénol [French] [ACD/IUPAC Name]
47157-01-7 [RN]
Phenol, 2,6-bis(phenylmethyl)- [ACD/Index Name]
"2,6-DIBENZYLPHENOL"
2,6 - Dibenzylphenol
2,6 Dibenzylphenol
2,6-bisbenzylphenol
2,6-Dibenzyl-phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02683215 [DBID]
NSC89783 [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: 421.3±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 199.4±12.0 °C
    Index of Refraction: 1.621
    Molar Refractivity: 86.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.46
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4481.58
    ACD/KOC (pH 5.5): 14298.36
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4478.47
    ACD/KOC (pH 7.4): 14288.43
    Polar Surface Area: 20 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 246.7±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-008  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  1.176
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16044 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-009  atm-m3/mole
   Group Method:   2.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -6.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0983
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0444
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1310
 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):  0.000107 Pa (8.02E-007 mm Hg)
  Log Koa (Koawin est  ): 12.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.503 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1656 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.301E+006
      Log Koc:  6.114 

 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 = 3.580 (BCF = 3798)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.663E+006  hours   (1.943E+005 days)
    Half-Life from Model Lake : 5.086E+007  hours   (2.119E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00219         4.2          1000       
   Water     5.17            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  37              8.1e+003     0          
     Persistence Time: 2.8e+003 hr

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