sec-Butyl 2-methylpropanoate C8H16O2 structure

C8H16O2 structure
Molecular Formula C8H16O2
Average mass 144.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 144.4±8.0 °C at 760 mmHg
Flash Point 34.7±5.4 °C
Molar Refractivity 40.8±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 25.4±3.0 dyne/cm
Molar Volume 164.8±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      879 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 23412217; 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
      827 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 190 C; CAS no: 23412217; 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
      829 (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: 23412217; 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
      1057 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 23412217; 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: 144.4±8.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 34.7±5.4 °C
Index of Refraction: 1.410
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.84
ACD/KOC (pH 5.5): 395.61
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.84
ACD/KOC (pH 7.4): 395.61
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 164.8±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) = 2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 143.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): -55.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.34 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 412.1
 log Kow used: 2.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1273 mg/L

 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: 1.62E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.459E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.68 (KowWin est)
 Log Kaw used: -1.529 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.209
 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) : 0.5766
 Biowin6 (MITI Non-Linear Model): 0.7533
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3839
 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): 653 Pa (4.9 mm Hg)
 Log Koa (Koawin est ): 4.209
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.59E-009 
 Octanol/air (Koa) model: 3.97E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.66E-007 
 Mackay model : 3.67E-007 
 Octanol/air (Koa) model: 3.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.2373 E-12 cm3/molecule-sec
 Half-Life = 1.715 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.578 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.67E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 55.85
 Log Koc: 1.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.267E-002 L/mol-sec
 Kb Half-Life at pH 8: 353.901 days 
 Kb Half-Life at pH 7: 9.689 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.365 (BCF = 23.16)
 log Kow used: 2.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.00162 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.659 hours
 Half-Life from Model Lake : 118.8 hours (4.95 days)

 Removal In Wastewater Treatment:
 Total removal: 41.55 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 2.72 percent
 Total to Air: 38.76 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.5 41.2 1000 
 Water 28.5 360 1000 
 Soil 60.7 720 1000 
 Sediment 0.268 3.24e+003 0 
 Persistence Time: 235 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out