ChemSpider 2D Image | tert-Butyl methacrylate | C8H14O2

tert-Butyl methacrylate

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID10964

More details:

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

t-Butyl methacrylate
2-Methyl-2-propanyl methacrylate [ACD/IUPAC Name]
2-Methyl-2-propanylmethacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, 1,1-dimethylethyl ester [ACD/Index Name]
Méthacrylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
methacrylic acid t-butyl ester
Methacrylic acid, tert-butyl ester
tert-butyl 2-methylprop-2-enoate
tert-Butyl methacrylate
1,1-Dimethylethyl 2-methyl-2-propenoate

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

81469_FLUKA [DBID]
81476_FLUKA [DBID]
81477_FLUKA [DBID]
81478_FLUKA [DBID]
81479_FLUKA [DBID]
81481_FLUKA [DBID]
81482_FLUKA [DBID]
81483_FLUKA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 156.9±9.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±3.0 kJ/mol
Flash Point: 41.1±7.0 °C
Index of Refraction: 1.422
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.90
ACD/KOC (pH 5.5): 555.14
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.90
ACD/KOC (pH 7.4): 555.14
Polar Surface Area: 26 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 159.0±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) =  2.64
    Log Kow (Exper. database match) =  2.54
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  67 @ 70 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  555.3
       log Kow used: 2.54 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (25 deg C)
        Exper. Ref:  ULLMANN A21:159

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1870.5 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  ULLMANN A21:159

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-004  atm-m3/mole
   Group Method:   8.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.079E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (exp database)
  Log Kaw used:  -1.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6701
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8130  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7145
   Biowin6 (MITI Non-Linear Model):   0.8023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2084
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  756 Pa (5.67 mm Hg)
  Log Koa (Koawin est  ): 4.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E-009 
       Octanol/air (Koa) model:  6.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-007 
       Mackay model           :  3.17E-007 
       Octanol/air (Koa) model:  4.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6278 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.890 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.25
      Log Koc:  1.615 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.226E-003  L/mol-sec
  Kb Half-Life at pH 8:      17.914  years  
  Kb Half-Life at pH 7:     179.140  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.256 (BCF = 18.02)
       log Kow used: 2.54 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.04  hours
    Half-Life from Model Lake :      122.2  hours   (5.094 days)

 Removal In Wastewater Treatment:
    Total removal:              28.57  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:               25.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.86            8.78         1000       
   Water     28.7            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.213           3.24e+003    0          
     Persistence Time: 248 hr


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