2-Methyloctanoic acid C9H18O2 structure

C9H18O2 structure
Molecular Formula C9H18O2
Average mass 158.238 Da
Density 0.9±0.1 g/cm3
Boiling Point 253.4±8.0 °C at 760 mmHg
Flash Point 129.7±6.9 °C
Molar Refractivity 45.3±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 32.0±3.0 dyne/cm
Molar Volume 172.1±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1208 (estimated with error: 51) NIST Spectra mainlib_368495, replib_157258
    • Retention Index (Normal Alkane):

      1304 (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: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 20 min; Start time: 1 min; CAS no: 3004931; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Iranshahi, M.; Amin, G.; Sourmaghi, M.S.; Shafiee, A.; Hadjiakhoondi, A., Sulphur-containing compounds in the essential oil of the root of Ferula persica Willd. var. persica, Flavour Fragr. J., 21, 2006, 260-261.) 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: 253.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.0±6.0 kJ/mol
Flash Point: 129.7±6.9 °C
Index of Refraction: 1.439
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 25.71
ACD/KOC (pH 5.5): 215.90
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.49
Polar Surface Area: 37 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 172.1±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) = 3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 48.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0146 (Modified Grain method)
 Subcooled liquid VP: 0.024 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 195.5
 log Kow used: 3.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 593.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.98E-006 atm-m3/mole
 Group Method: 5.11E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.555E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.45 (KowWin est)
 Log Kaw used: -3.789 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.239
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8533
 Biowin2 (Non-Linear Model) : 0.9626
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5124 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2741 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6198
 Biowin6 (MITI Non-Linear Model): 0.7647
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5101
 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): 3.2 Pa (0.024 mm Hg)
 Log Koa (Koawin est ): 7.239
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.37E-007 
 Octanol/air (Koa) model: 4.26E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.39E-005 
 Mackay model : 7.5E-005 
 Octanol/air (Koa) model: 0.00034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.4452 E-12 cm3/molecule-sec
 Half-Life = 1.132 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.589 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.44E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 42.36
 Log Koc: 1.627 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 3.45 (estimated)

 Volatilization from Water:
 Henry LC: 5.11E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 145.4 hours (6.059 days)
 Half-Life from Model Lake : 1692 hours (70.49 days)

 Removal In Wastewater Treatment:
 Total removal: 12.18 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 11.75 percent
 Total to Air: 0.26 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.18 27.2 1000 
 Water 26.7 208 1000 
 Soil 69.4 416 1000 
 Sediment 0.733 1.87e+003 0 
 Persistence Time: 290 hr




 

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