Cyclopentyl butyrate C9H16O2 structure

C9H16O2 structure
Molecular Formula C9H16O2
Average mass 156.222 Da
Density 1.0±0.1 g/cm3
Boiling Point 196.6±8.0 °C at 760 mmHg
Flash Point 68.9±6.0 °C
Molar Refractivity 43.5±0.4 cm3
Polarizability 17.2±0.5 10-24cm3
Surface Tension 31.1±5.0 dyne/cm
Molar Volume 162.8±5.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1126 (estimated with error: 47) NIST Spectra mainlib_282597
    • Retention Index (Normal Alkane):

      1387 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 6290137; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 196.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 68.9±6.0 °C
Index of Refraction: 1.447
Molar Refractivity: 43.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.80
ACD/KOC (pH 5.5): 992.11
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.80
ACD/KOC (pH 7.4): 992.11
Polar Surface Area: 26 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 31.1±5.0 dyne/cm
Molar Volume: 162.8±5.0 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) = 3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 197.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): -13.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.399 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 150
 log Kow used: 3.13 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 590.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.23E-004 atm-m3/mole
 Group Method: 1.69E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.468E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.13 (KowWin est)
 Log Kaw used: -1.762 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.892
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8474
 Biowin2 (Non-Linear Model) : 0.9924
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9941 (weeks )
 Biowin4 (Primary Survey Model) : 3.8513 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7817
 Biowin6 (MITI Non-Linear Model): 0.8963
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5397
 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): 48.7 Pa (0.365 mm Hg)
 Log Koa (Koawin est ): 4.892
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.16E-008 
 Octanol/air (Koa) model: 1.91E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.23E-006 
 Mackay model : 4.93E-006 
 Octanol/air (Koa) model: 1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.2951 E-12 cm3/molecule-sec
 Half-Life = 1.289 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.473 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.58E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 140.1
 Log Koc: 2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec
 Kb Half-Life at pH 8: 162.025 days 
 Kb Half-Life at pH 7: 4.436 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.713 (BCF = 51.64)
 log Kow used: 3.13 (estimated)

 Volatilization from Water:
 Henry LC: 0.000169 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.606 hours
 Half-Life from Model Lake : 166 hours (6.915 days)

 Removal In Wastewater Treatment:
 Total removal: 13.91 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.55 percent
 Total to Air: 7.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.16 30.9 1000 
 Water 20.5 360 1000 
 Soil 75.9 720 1000 
 Sediment 0.437 3.24e+003 0 
 Persistence Time: 425 hr


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