ChemSpider 2D Image | Thymolphthalein | C28H30O4

Thymolphthalein

  • Molecular FormulaC28H30O4
  • Average mass430.535 Da
  • Monoisotopic mass430.214417 Da
  • ChemSpider ID29054

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

Thymolphthalein [Wiki]
1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]- [ACD/Index Name]
125-20-2 [RN]
3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3,3-Bis(4-hydroxy-5-isopropyl-2-méthylphényl)-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3,3-Bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-1(3H)-isobenzofuranone
5',5''-Diisopropyl-2',2''-dimethylphenolphthalein
TCMDC-123951
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

114553_SIAL [DBID]
33723_RIEDEL [DBID]
89360_FLUKA [DBID]
NCGC00013018 [DBID]
NCI60_001823 [DBID]
NCIMech_000710 [DBID]
NCIStruc1_001086 [DBID]
NCIStruc2_001003 [DBID]
NSC 2186 [DBID]
NSC2186 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 571.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 187.5±23.6 °C
Index of Refraction: 1.613
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 6.23
ACD/BCF (pH 5.5): 32114.80
ACD/KOC (pH 5.5): 58543.54
ACD/LogD (pH 7.4): 6.23
ACD/BCF (pH 7.4): 32016.26
ACD/KOC (pH 7.4): 58363.89
Polar Surface Area: 67 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 362.4±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-015  (Modified Grain method)
    MP  (exp database):  253 deg C
    Subcooled liquid VP: 1.11E-012 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):  0.006952
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.974E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -12.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9831
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9892  (months      )
   Biowin4 (Primary Survey Model) :   3.1073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1019
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1529
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 19.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  1.66E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1011 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.133E+007
      Log Koc:  7.329 

 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 = 4.721 (BCF = 5.26e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.934E+011  hours   (1.223E+010 days)
    Half-Life from Model Lake : 3.201E+012  hours   (1.334E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00603         1.25         1000       
   Water     1.41            1.44e+003    1000       
   Soil      37.1            2.88e+003    1000       
   Sediment  61.5            1.3e+004     0          
     Persistence Time: 5.28e+003 hr




                    

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