ChemSpider 2D Image | 3-BHA | C11H16O2

3-BHA

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID8145

More details:






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

121-00-6 [RN]
1867499
2-(1,1-dimethylethyl)-4-(methyloxy)phenol
204-442-7 [EINECS]
2-tert-Butyl-4-methoxyphenol
3-BHA
3-Tert-Butyl-4-Hydroxyanisole
4-Methoxy-2-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-Methoxy-2-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-Méthoxy-2-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
More...

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

62RAC24292 [DBID]
MFCD00040484 [DBID]
20021_FLUKA [DBID]
96175_FLUKA [DBID]
AIDS006512 [DBID]
AIDS-006512 [DBID]
AIDS072181 [DBID]
AIDS-072181 [DBID]
BRN 1867499 [DBID]
BRN 2209222 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/37/38 LKT Labs [B8071] , [B8174]
      Carc., Xi, Xn LKT Labs [B8071] , [B8174]
      GHS07 Biosynth Q-200396
      H302 H315 H319 H335 H351 LKT Labs [B8071] , [B8174]
      H315 H319 H335 LKT Labs [B8071] , [B8174]
      H315; H319; H335 Biosynth Q-200396
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200396
      R22;R36/37/38;R40 LKT Labs [B8071] , [B8174]
      Warning Biosynth Q-200396
      Xi LKT Labs [B8071] , [B8174]
    • Target Organs:

      Others TargetMol T0787
    • Chemical Class:

      An aromatic ether that is 4-methoxyphenol in which one of the hydrogens <ital>ortho</ital>- to the phenolic hydroxy group is replaced by a <ital>tert</ital>-butyl group. ChEBI CHEBI:76358
      An aromatic ether that is 4-methoxyphenol in which one of the hydrogens ortho- to the phenolic hydroxy group is replaced by a tert-butyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76358
    • Bio Activity:

      Others TargetMol T0787
  • Gas Chromatography
    • Retention Index (Kovats):

      1417 (estimated with error: 89) NIST Spectra mainlib_118949, replib_232491, replib_250106
    • Retention Index (Normal Alkane):

      1496 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (10 min) ^ 5 0C/min -> 200 0C ^ 15 0C/min -> 250 0C (10 min); CAS no: 121006; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Ventanas, S.; Estevez, M.; Andres, A.I.; Ruiz, J., Analysis of volatile compounds of Iberian dry-cured loins with different intramuscular fat contents using SPME-DED, Meat Sci., 79, 2008, 172-180.) NIST Spectra nist ri
      1497 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (10min) => 3C/min =>120C =>10C/min =>250C (5min); CAS no: 121006; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ansorena, D.; Gimeno, O.; Astiasaran, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 34, 2001, 67-75.) NIST Spectra nist ri
      2081 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 121006; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 269.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 105.6±8.9 °C
Index of Refraction: 1.508
Molar Refractivity: 53.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.72
ACD/KOC (pH 5.5): 1212.81
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.72
ACD/KOC (pH 7.4): 1212.77
Polar Surface Area: 29 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 178.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00234  (Modified Grain method)
    MP  (exp database):  51 deg C
    BP  (exp database):  268 deg C
    Subcooled liquid VP: 0.00406 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):  212.8
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  742.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-008  atm-m3/mole
   Group Method:   1.17E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.608E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -5.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7255
   Biowin2 (Non-Linear Model)     :   0.8679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5870  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5293
   Biowin6 (MITI Non-Linear Model):   0.4926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1560
 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):  0.541 Pa (0.00406 mm Hg)
  Log Koa (Koawin est  ): 8.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-006 
       Octanol/air (Koa) model:  0.000222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0002 
       Mackay model           :  0.000443 
       Octanol/air (Koa) model:  0.0174 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0558 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1390
      Log Koc:  3.143 

 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 = 1.547 (BCF = 35.27)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      673.2  hours   (28.05 days)
    Half-Life from Model Lake :       7457  hours   (310.7 days)

 Removal In Wastewater Treatment:
    Total removal:              13.09  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.84  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           7.12         1000       
   Water     17.9            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.3             8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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