ChemSpider 2D Image | 2425 | C8H16O2

2425

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID55372

More details:






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

10031-87-5 [RN]
233-095-4 [EINECS]
2425
2-Ethylbutyl acetate [ACD/IUPAC Name]
2-Ethylbutyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-éthylbutyle [French] [ACD/IUPAC Name]
Acetic acid, 2-ethylbutyl ester [ACD/Index Name]
MFCD00009343 [MDL number]
β-Ethylbutyl acetate
[10031-87-5]
More...

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

R7S9T22253 [DBID]
307971_ALDRICH [DBID]
FEMA No. 2425 [DBID]
UN1177 [DBID]
UNII:R7S9T22253 [DBID]
UNII-R7S9T22253 [DBID]
W242500_ALDRICH [DBID]
ZINC00409361 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      920 (estimated with error: 47) NIST Spectra mainlib_107612, replib_233778, replib_367923
      957 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 10031875; Active phase: OV-1; Data type: Kovats RI; Authors: Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 19(3), 2006, 243-247.) NIST Spectra nist ri
      919 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 10031875; 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
      925 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 10031875; 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
    • Retention Index (Normal Alkane):

      959 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10031875; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      957 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10031875; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199.) NIST Spectra nist ri
      1205 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 10031875; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      986 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 10031875; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) 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: 162.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 52.8±0.0 °C
Index of Refraction: 1.411
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.41
ACD/KOC (pH 5.5): 525.90
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.41
ACD/KOC (pH 7.4): 525.90
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 164.4±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-100 deg C
    BP  (exp database):  162.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  356.7
       log Kow used: 2.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6400 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.6 mg/L
    Wat Sol (Exper. database match) =  6400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-004  atm-m3/mole
   Group Method:   7.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -1.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8686  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7256
   Biowin6 (MITI Non-Linear Model):   0.8865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6813
 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):  271 Pa (2.03 mm Hg)
  Log Koa (Koawin est  ): 4.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  4.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-007 
       Mackay model           :  8.87E-007 
       Octanol/air (Koa) model:  3.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1226 E-12 cm3/molecule-sec
      Half-Life =     1.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.802 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.27
      Log Koc:  1.815 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.587E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.782  days   
  Kb Half-Life at pH 7:       3.334  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.421 (BCF = 26.39)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.155  hours
    Half-Life from Model Lake :      124.2  hours   (5.175 days)

 Removal In Wastewater Treatment:
    Total removal:              27.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     3.39  percent
    Total to Air:               23.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.89            31.6         1000       
   Water     23.2            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.251           3.24e+003    0          
     Persistence Time: 309 hr




                    

Click to predict properties on the Chemicalize site






Advertisement