ChemSpider 2D Image | <i>tert</i>-Butyl formate | C5H10O2

tert-Butyl formate

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID55151

More details:






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

tert-Butyl formate [Wiki]
2-Methyl-2-propanyl formate [ACD/IUPAC Name]
2-Methyl-2-propanylformiat [German] [ACD/IUPAC Name]
762-75-4 [RN]
Formiate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
Formic acid 1,1-dimethylethyl ester
Formic acid tert-butylester
Formic acid, 1,1-dimethylethyl ester [ACD/Index Name]
formic acid, t-butyl ester
Formic acid, tert-butyl ester
More...

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

06513_FLUKA [DBID]
270776_ALDRICH [DBID]
c0903 [DBID]
NCGC00091681-01 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      698 (estimated with error: 89) NIST Spectra mainlib_61263
      585 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 70 C; CAS no: 762754; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      589 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 762754; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 82.5±0.0 °C at 760 mmHg
Vapour Pressure: 78.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.3±3.0 kJ/mol
Flash Point: -9.4±0.0 °C
Index of Refraction: 1.388
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 103.54
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 103.54
Polar Surface Area: 26 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 114.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  78.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  82.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.115e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.62E-004  atm-m3/mole
   Group Method:   5.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.473E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6892
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9016  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8209
   Biowin6 (MITI Non-Linear Model):   0.9228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4350
 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):  1.01E+004 Pa (75.9 mm Hg)
  Log Koa (Koawin est  ): 2.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-010 
       Octanol/air (Koa) model:  1.66E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-008 
       Mackay model           :  2.37E-008 
       Octanol/air (Koa) model:  1.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5018 E-12 cm3/molecule-sec
      Half-Life =    21.314 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.72E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.751
      Log Koc:  0.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.656E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.418  days   
  Kb Half-Life at pH 7:      14.183  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.215 (BCF = 1.64)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000587 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.039  hours
    Half-Life from Model Lake :        107  hours   (4.458 days)

 Removal In Wastewater Treatment:
    Total removal:              21.89  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.50  percent
    Total to Air:               20.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.1            348          1000       
   Water     41.8            360          1000       
   Soil      26              720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 188 hr




                    

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