sec-Butyl 3-methylbutanoate C9H18O2 structure Flashcard

C9H18O2 structure
Molecular FormulaC9H18O2
Average mass158.238 Da
Density0.9±0.1 g/cm3
Boiling Point165.2±8.0 °C at 760 mmHg
Flash Point50.5±5.4 °C
Molar Refractivity45.4±0.3 cm3
Polarizability18.0±0.5 10-24cm3
Surface Tension26.1±3.0 dyne/cm
Molar Volume181.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      974 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 2051389; 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
      1164 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 2051389; 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: 165.2±8.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 50.5±5.4 °C
Index of Refraction: 1.415
Molar Refractivity: 45.4±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): 2.70
ACD/BCF (pH 5.5): 66.84
ACD/KOC (pH 5.5): 704.63
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.84
ACD/KOC (pH 7.4): 704.63
Polar Surface Area: 26 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 181.3±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) = 3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 165.67 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.92 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 136.1
 log Kow used: 3.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 405.63 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: 1.77E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.937E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.17 (KowWin est)
 Log Kaw used: -1.406 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.576
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8464
 Biowin2 (Non-Linear Model) : 0.9922
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9897 (weeks )
 Biowin4 (Primary Survey Model) : 3.8484 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5842
 Biowin6 (MITI Non-Linear Model): 0.7578
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4099
 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): 233 Pa (1.75 mm Hg)
 Log Koa (Koawin est ): 4.576
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-008 
 Octanol/air (Koa) model: 9.25E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.64E-007 
 Mackay model : 1.03E-006 
 Octanol/air (Koa) model: 7.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.3782 E-12 cm3/molecule-sec
 Half-Life = 1.277 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.320 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.46E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 100.9
 Log Koc: 2.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.738E-003 L/mol-sec
 Kb Half-Life at pH 8: 2.514 years 
 Kb Half-Life at pH 7: 25.136 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.743 (BCF = 55.33)
 log Kow used: 3.17 (estimated)

 Volatilization from Water:
 Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.7 hours
 Half-Life from Model Lake : 124 hours (5.168 days)

 Removal In Wastewater Treatment:
 Total removal: 45.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 5.74 percent
 Total to Air: 39.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.76 30.6 1000 
 Water 21.1 360 1000 
 Soil 72.7 720 1000 
 Sediment 0.487 3.24e+003 0 
 Persistence Time: 313 hr




 

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