ChemSpider 2D Image | tert-Butyl acrylate | C7H12O2

tert-Butyl acrylate

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID14708

More details:






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

tert-Butyl acrylate
1663-39-4 [RN]
216-768-7 [EINECS]
2-Methyl-2-propanyl acrylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 1,1-dimethylethyl ester [ACD/Index Name]
92M2CD1O3G
Acrylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
acrylic acid t-butyl ester
Acrylic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

01775_FLUKA [DBID]
327182_ALDRICH [DBID]
80535_FLUKA [DBID]
CCRIS 7035 [DBID]
HSDB 5452 [DBID]
NSC 20950 [DBID]
NSC20950 [DBID]
ZINC01577265 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 133.0±9.0 °C at 760 mmHg
Vapour Pressure: 8.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 17.2±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.95
ACD/KOC (pH 5.5): 357.94
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.95
ACD/KOC (pH 7.4): 357.94
Polar Surface Area: 26 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 142.7±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1534
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3532.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-004  atm-m3/mole
   Group Method:   1.34E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -2.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6768
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8440  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7620
   Biowin6 (MITI Non-Linear Model):   0.8599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2144
 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):  1.61E+003 Pa (12.1 mm Hg)
  Log Koa (Koawin est  ): 4.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-009 
       Octanol/air (Koa) model:  3.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-008 
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  2.74E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7068 E-12 cm3/molecule-sec
      Half-Life =     1.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.223 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.14
      Log Koc:  1.417 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.309E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.359  years  
  Kb Half-Life at pH 7:      23.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.909 (BCF = 8.115)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.102  hours
    Half-Life from Model Lake :      161.5  hours   (6.729 days)

 Removal In Wastewater Treatment:
    Total removal:               8.49  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                6.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.75            22.6         1000       
   Water     29.7            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 330 hr




                    

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