ChemSpider 2D Image | BHQ | C14H22O2

BHQ

  • Molecular FormulaC14H22O2
  • Average mass222.323 Da
  • Monoisotopic mass222.161987 Da
  • ChemSpider ID2283

More details:

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

1,4-Benzenediol, 2,5-bis(1,1-dimethylethyl)- [ACD/Index Name]
2,5-Bis(2-methyl-2-propanyl)-1,4-benzenediol [ACD/IUPAC Name]
2,5-Bis(2-méthyl-2-propanyl)-1,4-benzènediol [French] [ACD/IUPAC Name]
2,5-Bis(2-methyl-2-propanyl)-1,4-benzoldiol [German] [ACD/IUPAC Name]
2,5-Di-tert-butyl-1,4-hydroquinone
2,5-Di-tert-butylbenzene-1,4-diol
2,5-DITERT-BUTYLBENZENE-1,4-DIOL
2,5-di-tert-butylhydroquinone
2,5-TBHQ
201-841-8 [EINECS]
More...

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

26XK13B61B [DBID]
MX5160000 [DBID]
112976_ALDRICH [DBID]
34710_FLUKA [DBID]
AI3-16630 [DBID]
Bio1_000419 [DBID]
Bio1_000908 [DBID]
Bio1_001397 [DBID]
Bio2_000345 [DBID]
Bio2_000825 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      cream or pale brown solid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      ORL-RAT LD50 800 mg kg-1, ORL-MUS LD50 > 1800 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      22-36/37/38 Alfa Aesar A14606
      26-36/37 Alfa Aesar A14606
      H302-H315-H319-H335 Alfa Aesar A14606
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14606
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14606
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14606

    • Chemical Class:

      A member of the class of hydroquinones that is benzene-1,4-diol substituted by <ital>tert-</ital>butyl groups at position 2 and 5. ChEBI CHEBI:41094
      A member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41094, CHEBI:41094

    • Bio Activity:

      A selective inhibitor of endoplasmic reticulum Ca2+-ATPase. Tocris Bioscience 1236
      ATPase Tocris Bioscience 1236
      ATPases/GTPases Tocris Bioscience 1236
      Enzymes Tocris Bioscience 1236
      Inhibitor of SERCA ATPase Tocris Bioscience 1236
  • Gas Chromatography

    • Retention Index (Kovats):

      1775 (estimated with error: 70) NIST Spectra mainlib_229136, replib_279747

    • Retention Index (Normal Alkane):

      1457 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 32 C; End T: 250 C; Start time: 5 min; CAS no: 88584; Active phase: Ultra-2; Data type: Normal alkane RI; Authors: Khalilov L.M.; Khalilova A.Z.; Odinokov V.N.; Baltaev U.A.; Paramonov E.A.; Dzhemilev U.M., Identification and biological activity of the volatile organic substances emitted by plants and insects - II. Sesquiterpene composition of the native scent of leaves of the potato Solanum tuberosum, Chem. Nat. Compd. (Engl. Transl.), 35(4), 1999, 422-426, In original 472-477.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 334.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 151.5±21.1 °C
Index of Refraction: 1.520
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.02
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 585.89
ACD/KOC (pH 5.5): 3332.78
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 585.87
ACD/KOC (pH 7.4): 3332.67
Polar Surface Area: 40 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 219.7±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-007  (Modified Grain method)
    MP  (exp database):  217-219 deg C
    Subcooled liquid VP: 5.41E-005 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):  9.145
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-010  atm-m3/mole
   Group Method:   3.88E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -7.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5055
   Biowin2 (Non-Linear Model)     :   0.1446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3333
   Biowin6 (MITI Non-Linear Model):   0.1467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3392
 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):  0.00721 Pa (5.41E-005 mm Hg)
  Log Koa (Koawin est  ): 12.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000416 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0148 
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9238 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303E+004
      Log Koc:  4.362 

 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 = 2.586 (BCF = 385.2)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.25E+006  hours   (9.375E+004 days)
    Half-Life from Model Lake : 2.455E+007  hours   (1.023E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.00296         4.14         1000       
   Water     8.91            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  14.7            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

Click to predict properties on the Chemicalize site


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