Home Page Flashcards 4,4,8-Trimethyltricyclo[6.3.1.02,5]dodec-1-yl acetate C17H28O2 structure - Flashcards

4,4,8-Trimethyltricyclo[6.3.1.02,5]dodec-1-yl acetate C17H28O2 structure – Flashcards

Flashcard maker : Margaret Bruce

Contents

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

Molecular Formula	C₁₇H₂₈O₂
Average mass	264.403 Da
Density	1.0±0.1 g/cm³
Boiling Point	295.9±8.0 °C at 760 mmHg
Flash Point	139.2±6.0 °C
Molar Refractivity	76.5±0.4 cm³
Polarizability	30.3±0.5 10^-24cm³
Surface Tension	36.2±5.0 dyne/cm
Molar Volume	258.0±5.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

1690 (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: 60 C; End T: 240 C; End time: 30 min; CAS no: 57082243; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Marongiu, B.; Piras, A.; Pani, F.; Porcedda, S.; Ballero, M., Extraction, separation and isolation of essential oils from natural matrices by supercritical CO2, Flavour Fragr. J., 18, 2003, 505-509.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1705 (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: 4 K/min; Start T: 60 C; End T: 275 C; CAS no: 57082243; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ghannadi, A.; Aghazari, F.; Mehrabani, M.; Mohagheghzadeh, A.; Mehregan, I., Quantity and composition of the SDE prepared essential oil of Nepeta macrosiphon Boiss, Iran. J. Pharm. Res., 2, 2003, 103-105.) NIST Spectra nist ri

1700 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 110C(2min) => 3C/min=> 130C => 8.5C => 290C; CAS no: 57082243; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lima, S.R.M.; Veiga, V.F., Jr.; Christo, H.B.; Pinto, A.C.; Fernandes, P.D., In vivo and in vitro studies on the anticancer activity of Copaifera multijuga Hayne and its fractions, Phytother. Res., 17, 2003, 1048-1053.) NIST Spectra nist ri

Retention Index (Linear):

1720 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 260 C; End time: 5 min; Start time: 3 min; CAS no: 57082243; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob T.; Berramdane T.; Chelghoum C., Analysis of essential oil from the needles of Pinus pinaster growing in Algeria, Chem. Nat. Compd. (Engl. Transl.), 41(5), 2005, 545-548.) NIST Spectra nist ri

1704 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 57082243; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) 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:	295.9±8.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	53.6±3.0 kJ/mol
Flash Point:	139.2±6.0 °C
Index of Refraction:	1.505
Molar Refractivity:	76.5±0.4 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	1

ACD/LogP:	5.70
ACD/LogD (pH 5.5):	5.31
ACD/BCF (pH 5.5):	6412.87
ACD/KOC (pH 5.5):	18479.05
ACD/LogD (pH 7.4):	5.31
ACD/BCF (pH 7.4):	6412.87
ACD/KOC (pH 7.4):	18479.05
Polar Surface Area:	26 Å²
Polarizability:	30.3±0.5 10^-24cm³
Surface Tension:	36.2±5.0 dyne/cm
Molar Volume:	258.0±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) = 5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 305.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000361 (Modified Grain method)
 Subcooled liquid VP: 0.00145 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): 0.4762
 log Kow used: 5.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.71981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.94E-004 atm-m3/mole
 Group Method: 4.77E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.637E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.40 (KowWin est)
 Log Kaw used: -1.489 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.889
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2441
 Biowin2 (Non-Linear Model) : 0.1375
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1187 (months )
 Biowin4 (Primary Survey Model) : 3.2349 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6367
 Biowin6 (MITI Non-Linear Model): 0.5025
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0742
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.193 Pa (0.00145 mm Hg)
 Log Koa (Koawin est ): 6.889
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.55E-005 
 Octanol/air (Koa) model: 1.9E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00056 
 Mackay model : 0.00124 
 Octanol/air (Koa) model: 0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.4396 E-12 cm3/molecule-sec
 Half-Life = 0.935 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.220 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9442
 Log Koc: 3.975 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.381E-002 L/mol-sec
 Kb Half-Life at pH 8: 237.292 days 
 Kb Half-Life at pH 7: 6.497 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.462 (BCF = 2895)
 log Kow used: 5.40 (estimated)

 Volatilization from Water:
 Henry LC: 4.77E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 21.62 hours
 Half-Life from Model Lake : 372.2 hours (15.51 days)

 Removal In Wastewater Treatment:
 Total removal: 86.94 percent
 Total biodegradation: 0.73 percent
 Total sludge adsorption: 86.01 percent
 Total to Air: 0.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.363 22.4 1000 
 Water 5.63 1.44e+003 1000 
 Soil 54.3 2.88e+003 1000 
 Sediment 39.7 1.3e+004 0 
 Persistence Time: 2.55e+003 hr

Click to predict properties on the Chemicalize site

4,4,8-Trimethyltricyclo[6.3.1.02,5]dodec-1-yl acetate C17H28O2 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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