ChemSpider 2D Image | tert-butyl benzoic acid | C11H14O2

tert-butyl benzoic acid

  • Molecular FormulaC11H14O2
  • Average mass178.228 Da
  • Monoisotopic mass178.099380 Da
  • ChemSpider ID120599

More details:

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

1077-58-3 [RN]
2-(2-Methyl-2-propanyl)benzoesäure [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)benzoic acid [ACD/IUPAC Name]
215-299-5 [EINECS]
2-Tert-butylbenzoic acid
Acide 2-(2-méthyl-2-propanyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(1,1-dimethylethyl)- [ACD/Index Name]
O-TERT-BUTYLBENZOIC ACID
tert-butyl benzoic acid
[1077-58-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10J83R40WM [DBID]
AE-848/00908006 [DBID]
NCIOpen2_001067 [DBID]
NSC407552 [DBID]
NSC86592 [DBID]
UNII:10J83R40WM [DBID]
UNII-10J83R40WM [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 283.8±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 135.1±16.2 °C
    Index of Refraction: 1.524
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 4.29
    ACD/KOC (pH 5.5): 27.64
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.05
    Polar Surface Area: 37 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 168.7±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000636  (Modified Grain method)
    Subcooled liquid VP: 0.00217 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):  64.64
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.31 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-007  atm-m3/mole
   Group Method:   9.96E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.307E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -4.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6556
   Biowin2 (Non-Linear Model)     :   0.7644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6606
   Biowin6 (MITI Non-Linear Model):   0.6820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1470
 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):  0.289 Pa (0.00217 mm Hg)
  Log Koa (Koawin est  ): 8.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  5.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000374 
       Mackay model           :  0.000829 
       Octanol/air (Koa) model:  0.0047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6124 E-12 cm3/molecule-sec
      Half-Life =     4.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.131 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.6
      Log Koc:  2.024 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7849  hours   (327 days)
    Half-Life from Model Lake : 8.574E+004  hours   (3572 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.503           98.3         1000       
   Water     13.5            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.851           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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