ChemSpider 2D Image | CGP-7930 | C19H32O2

CGP-7930

  • Molecular FormulaC19H32O2
  • Average mass292.456 Da
  • Monoisotopic mass292.240234 Da
  • ChemSpider ID4203613

More details:






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

2,6-Di-tert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol
4-(3-Hydroxy-2,2-dimethylpropyl)-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-(3-Hydroxy-2,2-dimethylpropyl)-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-(3-Hydroxy-2,2-diméthylpropyl)-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Benzenepropanol, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-β,β-dimethyl- [ACD/Index Name]
CGP-7930 [Wiki]
,&β
2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol
28-99-9 [RN]
3-(3',5'-Di-tert-butyl-4'-hydroxy)phenyl-2,2-dimethylpropanol
More...

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

C0862_SIGMA [DBID]
CGP 7930 [DBID]
EU-0100169 [DBID]
Lopac-C-0862 [DBID]
NCGC00015210-01 [DBID]
NCGC00025198-01 [DBID]
Tocris-1513 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Positive allosteric modulator of GABAB receptors. Increases the potency and efficacy of GABA at both native and recombinant GABAB receptors (EC50 values are 5.37 and 4.60?M respectively) and enhances the inhibitory effect of the agonist L-baclofen in cultured cortical neurons. Reduces operant self-administration of ethanol in alcohol-preferring rats following i.p. administration. Tocris Bioscience 1513
      Positive modulator at GABAB receptors Tocris Bioscience 1513

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 364.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 152.6±21.1 °C
Index of Refraction: 1.509
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6318.10
ACD/KOC (pH 5.5): 18283.17
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6318.06
ACD/KOC (pH 7.4): 18283.05
Polar Surface Area: 40 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 301.1±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-008  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  3.947
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-010  atm-m3/mole
   Group Method:   2.03E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.592E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -7.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3857
   Biowin2 (Non-Linear Model)     :   0.0239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0580  (months      )
   Biowin4 (Primary Survey Model) :   3.0661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2837
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8764
 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):  8.96E-005 Pa (6.72E-007 mm Hg)
  Log Koa (Koawin est  ): 13.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0335 
       Octanol/air (Koa) model:  3.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9777 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.088E+004
      Log Koc:  4.037 

 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 = 2.372 (BCF = 235.3)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.932E+006  hours   (2.055E+005 days)
    Half-Life from Model Lake : 5.381E+007  hours   (2.242E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       0.00159         11.2         1000       
   Water     4.4             1.44e+003    1000       
   Soil      63.3            2.88e+003    1000       
   Sediment  32.3            1.3e+004     0          
     Persistence Time: 4.13e+003 hr




                    

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