ChemSpider 2D Image | Phenolphthalol | C20H18O3

Phenolphthalol

  • Molecular FormulaC20H18O3
  • Average mass306.355 Da
  • Monoisotopic mass306.125580 Da
  • ChemSpider ID59866

More details:

Featured data source
The Merck Index Online

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

2-(4,4'-Dihydroxybenzhydryl)benzyl Alcohol
2-[Bis(4-hydroxyphenyl)methyl]benzenemethanol
201-386-5 [EINECS]
4,4'-{[2-(hydroxymethyl)phenyl]methanediyl}diphenol
4,4'-{[2-(Hydroxymethyl)phenyl]methylen}diphenol [German] [ACD/IUPAC Name]
4,4'-{[2-(Hydroxymethyl)phenyl]methylene}diphenol [ACD/IUPAC Name]
4,4'-{[2-(Hydroxyméthyl)phényl]méthylène}diphénol [French] [ACD/IUPAC Name]
4-{[2-(HYDROXYMETHYL)PHENYL](4-HYDROXYPHENYL)METHYL}PHENOL
81-92-5 [RN]
Benzenemethanol, 2-[bis(4-hydroxyphenyl)methyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E8T2H78YBM [DBID]
UNII:E8T2H78YBM [DBID]
NSC 91527 [DBID]
NSC91527 [DBID]
UNII-E8T2H78YBM [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: 513.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 241.1±23.3 °C
Index of Refraction: 1.663
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.32
ACD/KOC (pH 5.5): 1479.01
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.68
ACD/KOC (pH 7.4): 1474.04
Polar Surface Area: 61 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 243.4±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) =  3.49
    Log Kow (Exper. database match) =  3.27
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-012  (Modified Grain method)
    MP  (exp database):  201.5 deg C
    Subcooled liquid VP: 5.68E-010 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):  223.5
       log Kow used: 3.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (exp database)
  Log Kaw used:  -15.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0467
   Biowin2 (Non-Linear Model)     :   0.8976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1235
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1036
 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):  7.57E-008 Pa (5.68E-010 mm Hg)
  Log Koa (Koawin est  ): 18.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.6 
       Octanol/air (Koa) model:  6.62E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6697 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.127E+005
      Log Koc:  5.052 

 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 = 1.168 (BCF = 14.72)
       log Kow used: 3.27 (expkow database)

 Volatilization from Water:
    Henry LC:  1.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.064E+013  hours   (2.527E+012 days)
    Half-Life from Model Lake : 6.615E+014  hours   (2.756E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       2.43e-007       2.8          1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.508           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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