ChemSpider 2D Image | Butylformate | C5H10O2

Butylformate

  • Molecular FormulaC5H10O2
  • Average mass102.132 Da
  • Monoisotopic mass102.068077 Da
  • ChemSpider ID71381

More details:






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

589-40-2 [RN]
Butylformate
Formiate de sec-butyle [French] [ACD/IUPAC Name]
Formic acid, 1-methylpropyl ester [ACD/Index Name]
Formic acid, sec-butyl ester (8CI)
sec-Butyl formate [ACD/IUPAC Name]
sec-Butylformiat [German] [ACD/IUPAC Name]
133399-22-1 [RN]
2-Butyl formate
606-31-5 [RN]
More...

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

NSC 8430 [DBID]
NSC8430 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      718 (estimated with error: 89) NIST Spectra mainlib_1197, replib_118793, replib_19959
      633 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 589402; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      640 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 589402; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      631 (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: 589402; 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
      632 (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: 589402; 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: 99.5±9.0 °C at 760 mmHg
Vapour Pressure: 38.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.9±3.0 kJ/mol
Flash Point: 3.5±5.7 °C
Index of Refraction: 1.387
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.49
ACD/KOC (pH 5.5): 85.12
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.49
ACD/KOC (pH 7.4): 85.12
Polar Surface Area: 26 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 115.1±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  89.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -72.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  97 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.035e+004
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13368 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:   9.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.531E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7516
   Biowin6 (MITI Non-Linear Model):   0.9162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7089
 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):  5.41E+003 Pa (40.6 mm Hg)
  Log Koa (Koawin est  ): 2.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-010 
       Octanol/air (Koa) model:  1.82E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-008 
       Mackay model           :  4.43E-008 
       Octanol/air (Koa) model:  1.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3013 E-12 cm3/molecule-sec
      Half-Life =     2.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.22E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.85
      Log Koc:  1.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.688E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.043  days   
  Kb Half-Life at pH 7:      10.435  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.244 (BCF = 1.753)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.682  hours
    Half-Life from Model Lake :      103.1  hours   (4.295 days)

 Removal In Wastewater Treatment:
    Total removal:              29.02  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.40  percent
    Total to Air:               27.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.3            48.4         1000       
   Water     52.1            360          1000       
   Soil      25.5            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 139 hr




                    

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