tert-Butyl pentanoate C9H18O2 structure

Flashcard maker : Lily Taylor

C9H18O2 structure
Molecular Formula C9H18O2
Average mass 158.238 Da
Density 0.9±0.1 g/cm3
Boiling Point 164.4±8.0 °C at 760 mmHg
Flash Point 52.1±9.7 °C
Molar Refractivity 45.5±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 26.6±3.0 dyne/cm
Molar Volume 180.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      999 (estimated with error: 47) NIST Spectra mainlib_160098
      957 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 23361786; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d’esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri
      1135 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 23361786; Active phase: Carbowax 20M; Substrate: Chromosorb WAW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d’esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) 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: 164.4±8.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 52.1±9.7 °C
Index of Refraction: 1.418
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.42
ACD/KOC (pH 5.5): 1118.24
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.42
ACD/KOC (pH 7.4): 1118.24
Polar Surface Area: 26 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 180.6±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) = 3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 170.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.56 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 126.8
 log Kow used: 3.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 355.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.60E-004 atm-m3/mole
 Group Method: 9.52E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.562E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.21 (KowWin est)
 Log Kaw used: -1.406 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.616
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7709
 Biowin2 (Non-Linear Model) : 0.9930
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0759 (weeks )
 Biowin4 (Primary Survey Model) : 3.9640 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8026
 Biowin6 (MITI Non-Linear Model): 0.8974
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1157
 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): 189 Pa (1.42 mm Hg)
 Log Koa (Koawin est ): 4.616
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.58E-008 
 Octanol/air (Koa) model: 1.01E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.72E-007 
 Mackay model : 1.27E-006 
 Octanol/air (Koa) model: 8.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.5871 E-12 cm3/molecule-sec
 Half-Life = 2.982 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 35.781 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.2E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 88.92
 Log Koc: 1.949 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec
 Kb Half-Life at pH 8: 335.569 days 
 Kb Half-Life at pH 7: 9.187 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.771 (BCF = 58.97)
 log Kow used: 3.21 (estimated)

 Volatilization from Water:
 Henry LC: 0.000952 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.057 hours
 Half-Life from Model Lake : 127.9 hours (5.33 days)

 Removal In Wastewater Treatment:
 Total removal: 33.44 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 6.67 percent
 Total to Air: 26.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.29 71.6 1000 
 Water 18.6 360 1000 
 Soil 73.6 720 1000 
 Sediment 0.464 3.24e+003 0 
 Persistence Time: 372 hr




 

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