ChemSpider 2D Image | 2,4-Bis(4-hydroxybenzyl)phenol | C20H18O3

2,4-Bis(4-hydroxybenzyl)phenol

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID167654

More details:

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

2,4-BIS(4-HYDROXYBENZYL) PHENOL
2,4-Bis(4-hydroxybenzyl)phenol [ACD/IUPAC Name] [Wiki]
2,4-Bis(4-hydroxybenzyl)phenol [German] [ACD/IUPAC Name]
2,4-Bis(4-hydroxybenzyl)phénol [French] [ACD/IUPAC Name]
34826-64-7 [RN]
Phenol, 2,4-bis((4-hydroxyphenyl)methyl)-
Phenol, 2,4-bis[(4-hydroxyphenyl)methyl]- [ACD/Index Name]
2,4-bis[(4-hydroxyphenyl)methyl]phenol
39510-88-8 [RN]
Bis(hobz)phenol
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 540.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 255.6±23.3 °C
Index of Refraction: 1.666
Molar Refractivity: 90.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 498.10
ACD/KOC (pH 5.5): 2967.13
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 496.00
ACD/KOC (pH 7.4): 2954.59
Polar Surface Area: 61 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 243.5±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  5.078
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.64707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-017  atm-m3/mole
   Group Method:   3.15E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -14.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0585
   Biowin2 (Non-Linear Model)     :   0.9268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0276
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2151
 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):  2.52E-007 Pa (1.89E-009 mm Hg)
  Log Koa (Koawin est  ): 19.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.9 
       Octanol/air (Koa) model:  4.95E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.9619 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.342E+006
      Log Koc:  6.524 

 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 = 2.840 (BCF = 691.8)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.253E+014  hours   (1.356E+013 days)
    Half-Life from Model Lake : 3.549E+015  hours   (1.479E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       1.35e-008       1.93         1000       
   Water     9.72            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  9.15            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement