Home Page Flashcards (3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene C10H14 structure - Flashcards

(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene C10H14 structure – Flashcards

Flashcard maker : Robert May

Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₁₄
Average mass	134.218 Da
Density	0.8±0.1 g/cm³
Boiling Point	189.5±7.0 °C at 760 mmHg
Flash Point	52.8±13.0 °C
Molar Refractivity	47.6±0.3 cm³
Polarizability	18.9±0.5 10^-24cm³
Surface Tension	23.3±3.0 dyne/cm
Molar Volume	170.6±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Gas Chromatography

Retention Index (Kovats):

966 (estimated with error: 39) NIST Spectra mainlib_141120, replib_141020

Retention Index (Normal Alkane):

1130 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 220 C; Start time: 1 min; CAS no: 460015; Active phase: DB-5; Data type: Normal alkane RI; Authors: Awadi Ali, N.A.; Wurster, M.; Arnold, N.; Teicher, A.; Schmidt, J.; Lindequist, U.; Wessjohann, L., Chemical composition and biological activity of essential oils from the Oleogum resins of three endemic soqotraen Boswellia species, Rec. Nat. Prod., 2(1), 2008, 6-12.) NIST Spectra nist ri

1460 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 460015; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 17, 2002, 41-45., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) => 1C/min =>240C; CAS no: 460015; Active phase: HP Innowax FSP; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Crockett S.L.; Baser K.H.C.; Wedge D.E., Chemical composition and antifungal activity of Arnica longifolia, Aster hesperius, and Chrysothamnus nauseosus essential oils, J. Agric. Food Chem., 55, 2007, 8430-8435.) NIST Spectra nist ri

Retention Index (Linear):

1134 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 460015; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Cioni, P.L.; Morelli, I., Differences in the fragrances of pollen and different floral parts of male and female flowers of Laurus nobilis, J. Agric. Food Chem., 50, 2002, 4647-4652.) 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:	189.5±7.0 °C at 760 mmHg
Vapour Pressure:	0.8±0.2 mmHg at 25°C
Enthalpy of Vaporization:	40.8±0.8 kJ/mol
Flash Point:	52.8±13.0 °C
Index of Refraction:	1.470
Molar Refractivity:	47.6±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	4.05
ACD/LogD (pH 5.5):	3.48
ACD/BCF (pH 5.5):	257.89
ACD/KOC (pH 5.5):	1852.30
ACD/LogD (pH 7.4):	3.48
ACD/BCF (pH 7.4):	257.89
ACD/KOC (pH 7.4):	1852.30
Polar Surface Area:	0 Å²
Polarizability:	18.9±0.5 10^-24cm³
Surface Tension:	23.3±3.0 dyne/cm
Molar Volume:	170.6±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) = 4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 162.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): -65.42 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.89 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.681
 log Kow used: 4.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 38.827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.05E-001 atm-m3/mole
 Group Method: 1.02E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.904E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.66 (KowWin est)
 Log Kaw used: 1.096 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.564
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6836
 Biowin2 (Non-Linear Model) : 0.7508
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9026 (weeks )
 Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3632
 Biowin6 (MITI Non-Linear Model): 0.2531
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0888
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.2429
 BioHC Half-Life (days) : 1.7494

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 352 Pa (2.64 mm Hg)
 Log Koa (Koawin est ): 3.564
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.52E-009 
 Octanol/air (Koa) model: 8.99E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.08E-007 
 Mackay model : 6.82E-007 
 Octanol/air (Koa) model: 7.2E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 241.6720 E-12 cm3/molecule-sec
 Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.531 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 10.530000 E-17 cm3/molecule-sec
 Half-Life = 0.109 Days (at 7E11 mol/cm3)
 Half-Life = 2.612 Hrs
 Fraction sorbed to airborne particulates (phi): 4.95E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1269
 Log Koc: 3.103 

 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 = 2.890 (BCF = 775.8)
 log Kow used: 4.66 (estimated)

 Volatilization from Water:
 Henry LC: 0.0102 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.249 hours
 Half-Life from Model Lake : 110.8 hours (4.615 days)

 Removal In Wastewater Treatment:
 Total removal: 88.04 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 46.88 percent
 Total to Air: 40.89 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.133 0.755 1000 
 Water 15 360 1000 
 Soil 76.8 720 1000 
 Sediment 8.14 3.24e+003 0 
 Persistence Time: 411 hr

Click to predict properties on the Chemicalize site

(3E,5E)-2,6-Dimethyl-1,3,5,7-octatetraene C10H14 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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