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Home Page Flashcards 2-Methylundecanal C12H24O structure - Flashcards

2-Methylundecanal C12H24O structure – Flashcards

Flashcard maker : Brad Bledsoe

Molecular Formula C12H24O
Average mass 184.318 Da
Density 0.8±0.1 g/cm3
Boiling Point 171.0±0.0 °C at 760 mmHg
Flash Point 93.3±0.0 °C
Molar Refractivity 57.8±0.3 cm3
Polarizability 22.9±0.5 10-24cm3
Surface Tension 28.0±3.0 dyne/cm
Molar Volume 224.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      10 °C / 114 mmHg (62.5727 °C / 760 mmHg)
      FooDB FDB008401, FDB008402

    • Experimental Refraction Index:

      20 FooDB FDB008401, FDB008402
  • Gas Chromatography

    • Retention Index (Kovats):

      1338 (estimated with error: 45) NIST Spectra mainlib_114572, replib_7762, replib_57730, replib_285425
      1349.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 110418; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1636 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 110418; Active phase: Carbowax 20M; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri
      1644 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 110418; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1353 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110418; 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
      1306 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 110418; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bos, R.; Woerdenbag, H.J.; Kayser, O.; Quax, W.J.; Ruslan, K.; Elfami, Essential oil constituents of Piper cubeba L. fils. from Indonesia, J. Essent. Oil Res., 19(1), 2007, 14-17., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 290 C; CAS no: 110418; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elfami, R.B.; Komar, R.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential oil constituents of Piper cubeba from Indonesia, 2006., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 290 C; CAS no: 110418; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Elfami; Bos, R.; Ruslan, K.; Woerdenbag, H.J.; Kayser, P.; Quax, W.J., Essential Oil Constituents of Piper cubeba from Indonesia, 2007, 53-60.) NIST Spectra nist ri
      1609 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 110418; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 171.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3745.63
ACD/KOC (pH 5.5): 12575.44
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3745.63
ACD/KOC (pH 7.4): 12575.44
Polar Surface Area: 17 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 224.3±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) = 4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 3.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.49 (Mean VP of Antoine & Grain methods)
 BP (exp database): 171 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.372
 log Kow used: 4.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14.252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.15E-003 atm-m3/mole
 Group Method: 2.94E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.727E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.67 (KowWin est)
 Log Kaw used: -1.328 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.998
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0529
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1125 (weeks )
 Biowin4 (Primary Survey Model) : 4.0475 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9206
 Biowin6 (MITI Non-Linear Model): 0.9652
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5238
 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): 180 Pa (1.35 mm Hg)
 Log Koa (Koawin est ): 5.998
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.67E-008 
 Octanol/air (Koa) model: 2.44E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.02E-007 
 Mackay model : 1.33E-006 
 Octanol/air (Koa) model: 1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.3548 E-12 cm3/molecule-sec
 Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.436 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.68E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 599.2
 Log Koc: 2.778 

 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 = 1.897 (BCF = 78.91)
 log Kow used: 4.67 (estimated)

 Volatilization from Water:
 Henry LC: 0.00294 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.656 hours
 Half-Life from Model Lake : 131.9 hours (5.496 days)

 Removal In Wastewater Treatment:
 Total removal: 77.66 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 54.65 percent
 Total to Air: 22.59 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.991 6.87 1000 
 Water 14.3 360 1000 
 Soil 76.7 720 1000 
 Sediment 7.98 3.24e+003 0 
 Persistence Time: 440 hr

Click to predict properties on the Chemicalize site

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