ChemSpider 2D Image | UX1400000 | C10H14O2

UX1400000

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID7103

More details:

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

1,2-Benzenediol, 4- (1,1-dimethylethyl)-
1,2-Benzenediol, 4-(1,1-dimethylethyl)- [ACD/Index Name]
202-653-9 [EINECS]
27213-78-1 [RN]
4-(2-Methyl-2-propanyl)-1,2-benzenediol [ACD/IUPAC Name]
4-(2-Méthyl-2-propanyl)-1,2-benzènediol [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-tert-Butylbenzene-1,2-diol
4-tert-Butylcatechol
4-tert-Butyl-pyrocatechol
More...

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

9A069144KR [DBID]
03865_FLUKA [DBID]
124249_ALDRICH [DBID]
19670_FLUKA [DBID]
19671_FLUKA [DBID]
23193_RIEDEL [DBID]
23194_RIEDEL [DBID]
23195_RIEDEL [DBID]
AI3-24363 [DBID]
AIDS017768 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-26-36/37/39-45-57-60 Alfa Aesar A14599
      21/22-34-43-51/53 Alfa Aesar A14599
      26-36/37/39-45-57 Alfa Aesar A14599
      8 Alfa Aesar A14599
      Danger Alfa Aesar A14599
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A14599
      H311-H314-H317-H411 Alfa Aesar A14599
      P260-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar A14599
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar A14599
  • Gas Chromatography

    • Retention Index (Kovats):

      1449 (estimated with error: 70) NIST Spectra mainlib_232316, replib_221213

    • Retention Index (Linear):

      1493 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 98293; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of 'Kensington Pride' mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 286.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 135.5±16.4 °C
Index of Refraction: 1.545
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.35
ACD/KOC (pH 5.5): 767.75
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.95
ACD/KOC (pH 7.4): 763.65
Polar Surface Area: 40 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 153.0±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000333  (Modified Grain method)
    MP  (exp database):  54.3 deg C
    BP  (exp database):  285 deg C
    Subcooled liquid VP: 0.000621 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):  748.2
       log Kow used: 2.94 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (25 deg C)
        Exper. Ref:  HEDOC

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8413.9 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  HEDOC

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-010  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.734E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -8.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7161
   Biowin2 (Non-Linear Model)     :   0.6775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4396
   Biowin6 (MITI Non-Linear Model):   0.3826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1383
 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):  0.0828 Pa (0.000621 mm Hg)
  Log Koa (Koawin est  ): 11.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-005 
       Octanol/air (Koa) model:  0.0346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00131 
       Mackay model           :  0.00289 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3294 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3162
      Log Koc:  3.500 

 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 = 1.565 (BCF = 36.76)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.265E+006  hours   (1.777E+005 days)
    Half-Life from Model Lake : 4.652E+007  hours   (1.938E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.00136         5            1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.262           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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