ChemSpider 2D Image | Methyl p-tert-butylbenzoate | C12H16O2

Methyl p-tert-butylbenzoate

  • Molecular FormulaC12H16O2
  • Average mass192.254 Da
  • Monoisotopic mass192.115036 Da
  • ChemSpider ID87942

More details:

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

247-768-5 [EINECS]
26537-19-9 [RN]
4-(2-Méthyl-2-propanyl)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4- (1,1-dimethylethyl)-, methyl ester
Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester [ACD/Index Name]
Benzoic acid, p-tert-butyl-, methyl ester
Methyl 4-(2-methyl-2-propanyl)benzoate [ACD/IUPAC Name]
Methyl p-tert-butylbenzoate
Methyl-4-(2-methyl-2-propanyl)benzoat [German] [ACD/IUPAC Name]
MFCD00008835 [MDL number]
More...

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

8VK4O27JMT [DBID]
167533_ALDRICH [DBID]
AI3-21414 [DBID]
NSC122690 [DBID]
UNII:8VK4O27JMT [DBID]
UNII-8VK4O27JMT [DBID]
ZINC00114117 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18619
  • Gas Chromatography

    • Retention Index (Kovats):

      1387 (estimated with error: 47) NIST Spectra mainlib_117927

    • Retention Index (Normal Alkane):

      1410 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 26537199; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) 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: 257.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 114.1±7.9 °C
Index of Refraction: 1.493
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 681.80
ACD/KOC (pH 5.5): 3714.77
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 681.80
ACD/KOC (pH 7.4): 3714.77
Polar Surface Area: 26 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 194.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0195  (Modified Grain method)
    Subcooled liquid VP: 0.0238 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):  30.78
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-005  atm-m3/mole
   Group Method:   3.97E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -2.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6463
   Biowin2 (Non-Linear Model)     :   0.9331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7024  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5860
   Biowin6 (MITI Non-Linear Model):   0.5936
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0263
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 6.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  3.68E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  2.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0996 E-12 cm3/molecule-sec
      Half-Life =     5.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  553.3
      Log Koc:  2.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.178 (BCF = 150.7)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.86  hours
    Half-Life from Model Lake :      354.8  hours   (14.78 days)

 Removal In Wastewater Treatment:
    Total removal:              21.26  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.32  percent
    Total to Air:                1.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            122          1000       
   Water     15.4            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.97            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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