1-Methoxyoctane C9H20O structure – Flashcards

Flashcard maker : Roy Johnson

Molecular Formula C9H20O
Average mass 144.255 Da
Density 0.8±0.1 g/cm3
Boiling Point 173.5±3.0 °C at 760 mmHg
Flash Point 49.3±5.7 °C
Molar Refractivity 45.5±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 24.9±3.0 dyne/cm
Molar Volume 183.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Gas Chromatography
    • Retention Index (Kovats):

      992 (estimated with error: 68) NIST Spectra mainlib_333932, replib_150998
    • Retention Index (Normal Alkane):

      1016 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 929566; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1024 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 230 C; End time: 4 min; Start time: 2 min; CAS no: 929566; Active phase: PE-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, A.K.; Raina, V.K.; Naqvi, A.A.; Patra, N.K.; Kumar, B.; Ram, P.; Khanuja, S.P.S., Essential oil composition and chemoarrays of menthol mint (Mentha arvensis L. f. piperascens Malinvaud ex. Holmes) cultivars, Flavour Fragr. J., 20, 2005, 302-305.) NIST Spectra nist ri
      1152 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 929566; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1008 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 929566; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri
      1026.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 929566; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1029.5 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 929566; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1132 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 929566; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 173.5±3.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 49.3±5.7 °C
Index of Refraction: 1.410
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 493.38
ACD/KOC (pH 5.5): 2947.03
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.38
ACD/KOC (pH 7.4): 2947.03
Polar Surface Area: 9 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 183.5±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) = 3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 165.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): -38.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.57 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 81.64
 log Kow used: 3.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 191.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.27E-003 atm-m3/mole
 Group Method: 5.35E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.975E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.50 (KowWin est)
 Log Kaw used: -0.591 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.091
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4399
 Biowin2 (Non-Linear Model) : 0.3485
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1700 (weeks )
 Biowin4 (Primary Survey Model) : 3.8989 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6312
 Biowin6 (MITI Non-Linear Model): 0.7857
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2839
 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): 313 Pa (2.35 mm Hg)
 Log Koa (Koawin est ): 4.091
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.57E-009 
 Octanol/air (Koa) model: 3.03E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.46E-007 
 Mackay model : 7.66E-007 
 Octanol/air (Koa) model: 2.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.8266 E-12 cm3/molecule-sec
 Half-Life = 0.568 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.818 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.56E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.8
 Log Koc: 1.972 

 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 = 1.999 (BCF = 99.68)
 log Kow used: 3.50 (estimated)

 Volatilization from Water:
 Henry LC: 0.00535 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.357 hours
 Half-Life from Model Lake : 115.5 hours (4.813 days)

 Removal In Wastewater Treatment:
 Total removal: 70.29 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 8.89 percent
 Total to Air: 61.32 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.7 13.6 1000 
 Water 22.8 360 1000 
 Soil 72.5 720 1000 
 Sediment 1.01 3.24e+003 0 
 Persistence Time: 276 hr




 

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