ChemSpider 2D Image | sec-Amyl acetate | C7H14O2

sec-Amyl acetate

  • Molecular FormulaC7H14O2
  • Average mass130.185 Da
  • Monoisotopic mass130.099380 Da
  • ChemSpider ID11775

More details:






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

210-946-8 [EINECS]
2-Amylester kyseliny octove [Czech]
2-PENTANOL ACETATE
2-Pentanol, acetate [ACD/Index Name]
2-Pentanyl acetate [ACD/IUPAC Name]
2-Pentanyl-acetat [German] [ACD/IUPAC Name]
2-Pentyl acetate
626-38-0 [RN]
Acétate de 2-pentanyle [French] [ACD/IUPAC Name]
B570113U4Q
More...

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

BRN 0102448 [DBID]
BRN 1721249 [DBID]
HSDB 6291 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      820 (estimated with error: 47) NIST Spectra mainlib_352311, replib_53509, replib_234779
      840 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 53496154; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
      1080 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 53496154; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      879 (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: 3 K/min; Start T: 50 C; End T: 200 C; CAS no: 53496154; Active phase: HP-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Jdanova, M., Volatile organic compounds from leaves litter, Chemosphere, 48, 2002, 975-979.) NIST Spectra nist ri
      1074 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 25 min; Start time: 5 min; CAS no: 53496154; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Strohalm, H.; Dregus, M.; Wahl, A.; Engel, K.-H., Enantioselective analysis of secondary alcohols and their esters in purple and yellow passion fruits, J. Agric. Food Chem., 55, 2007, 10339-10344.) NIST Spectra nist ri
    • Retention Index (Linear):

      818 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 280 C; End time: 40 min; Start time: 10 min; CAS no: 53496154; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri
      1055 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 53496154; Active phase: AT-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri
      1075 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 53496154; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Iwaoka, W.; Hagi, Y.; Umano, K.; Shibamoto, T., Volatile chemicals identified in fresh and cooked breadfruit, J. Agric. Food Chem., 42, 1994, 975-976.) 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: 130.5±0.0 °C at 760 mmHg
Vapour Pressure: 9.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 33.4±8.3 °C
Index of Refraction: 1.404
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.08
ACD/KOC (pH 5.5): 297.92
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.08
ACD/KOC (pH 7.4): 297.92
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 147.9±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -100 deg C
    BP  (exp database):  130.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1070
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2361.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-004  atm-m3/mole
   Group Method:   7.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -1.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8597
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7180
   Biowin6 (MITI Non-Linear Model):   0.8840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6553
 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):  1.21E+003 Pa (9.06 mm Hg)
  Log Koa (Koawin est  ): 3.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-009 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.97E-008 
       Mackay model           :  1.99E-007 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7565 E-12 cm3/molecule-sec
      Half-Life =     1.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.78
      Log Koc:  1.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.177E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.862  days   
  Kb Half-Life at pH 7:       3.555  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.043 (BCF = 11.05)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000739 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.068  hours
    Half-Life from Model Lake :      118.2  hours   (4.927 days)

 Removal In Wastewater Treatment:
    Total removal:              25.87  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:               23.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.2            38           1000       
   Water     32.1            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 228 hr




                    

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