Home Page Flashcards Asarone C12H16O3 structure - Flashcards

Asarone C12H16O3 structure – Flashcards

Flashcard maker : Pat Coker

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₂H₁₆O₃
Average mass	208.254 Da
Density	1.0±0.1 g/cm³
Boiling Point	296.0±0.0 °C at 760 mmHg
Flash Point	107.7±23.8 °C
Molar Refractivity	62.2±0.3 cm³
Polarizability	24.6±0.5 10^-24cm³
Surface Tension	31.7±3.0 dyne/cm
Molar Volume	202.4±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

57-61 °C SynQuest

57-61 °C MolMall

62.5 °C Jean-Claude Bradley Open Melting Point Dataset 25593

57-61 °C SynQuest 64063, 2908-1-01

61 °C Biosynth Q-100365

57-61 °C MolMall 20742

57-61 °C LabNetwork LN00194907

57-61 °C Indofine
[026009]

62-63 °C FooDB FDB008006

Experimental Boiling Point:

296 °C SynQuest 64063, 2908-1-01

296 °C Biosynth Q-100365
Experimental LogP:

2.985 Vitas-M STL146379
Experimental Flash Point:

107.7 °C Biosynth Q-100365
Experimental Gravity:

107.7 g/mL Biosynth Q-100365

Miscellaneous

Appearance:

Not Available Novochemy
[NC-35591]

Safety:

20/21/22 Novochemy
[NC-35591]

20/21/36/37/39 Novochemy
[NC-35591]

GHS07 Biosynth Q-100365

GHS07; GHS09 Novochemy
[NC-35591]

H302 Biosynth Q-100365

H302+H312+H332 W&J PharmaChem, Inc.
[203356]

H304; H403 Novochemy
[NC-35591]

P301+P310; P337+P313 Novochemy
[NC-35591]

P301+P312; P330 Biosynth Q-100365

P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc.
[203356]

R22 Novochemy
[NC-35591]

R25 SynQuest 2908-1-01, 64063

S13,S22,S24/25,S36/37/39,S45 SynQuest 2908-1-01, 64063

Toxic/ SynQuest 2908-1-01, 64063

Warning Biosynth Q-100365

Warning Novochemy
[NC-35591]

Gas Chromatography

Retention Index (Kovats):

1568 (estimated with error: 68) NIST Spectra mainlib_238184, mainlib_249390, mainlib_286968, replib_109581, replib_121969, replib_109580, replib_140983, replib_335247

1650 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 2883989; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Syamasunder, K.V., Essential oil composition of Acorus calamus L. from the lower region of the Himalayas, Flavour Fragr. J., 18, 2003, 18-20.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1678 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; End time: 10 min; Start time: 10 min; CAS no: 2883989; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: bin Jantan, I.; Ayop, N.; Mohd Ali, N.A.; Ahmad, A.S.; Yalvema, M.F.; Muhammad, K.; Azizi, A.R., The essential oils of Cinnamomum rhyncophyllum Miq. as natural sources of benzyl benzoate, safrole and methyl (E)-cinnamate, Flavour Fragr. J., 19, 2004, 260-262.) NIST Spectra nist ri

1640 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; CAS no: 2883989; Active phase: SE-30; Data type: Normal alkane RI; Authors: Shulgin, A.T., The separation and identification of the components of the aromatic ether fraction of essential oils by gas-liquid chromatography, J. Chromatogr., 30, 1967, 54-61.) NIST Spectra nist ri

1645 (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: 280 C; Start time: 30 min; CAS no: 2883989; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Scorciapino, A., Chemical composition of the essential oil and supercritical CO2 extract of Commiphora myrrha (Nees) Engl. and of Acorus calamus L., J. Agric. Food Chem., 53, 2005, 7939-7943.) NIST Spectra nist ri

1681 (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: 250 C; Start time: 30 min; CAS no: 2883989; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H.; Aqaahmadi, M.; Salimian, M., Essential oils from two endemic species of Apiaceae from Iran, Z. Naturforsch. C:, 58, 2003, 459-463.) NIST Spectra nist ri

2445 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 2883989; Active phase: CP-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ka, M.-H.; Choi, E.H.; Chun, H.-S.; Lee, K.-G., Antioxidative Activity of Volatile Extracts Isolated from Angelica tenuissimae Roots, Peppermint Leaves, Pine Needles, and Sweet Flag Leaves, J. Agric. Food Chem., 53, 2005, 4124-4129.) NIST Spectra nist ri

Retention Index (Linear):

1646 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 2883989; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti, J.B.; Koukoua, G.; N’Guessan, T.Y.; Casanova, J., Chemical variability of Conyza sumatrensis and Microglossa pyrifolia from Cote d’Ivoire, Flavour Fragr. J., 22, 2007, 27-31.) NIST Spectra nist ri

1678 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 2883989; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oprean, R.; Tamas, M.; Sandulescu, R.; Roman, L., Essential oils analysis. I. Evaluation of essential oils composition using both GC and MS fingerprints, J. Pharm. Biomed. Anal., 18, 1998, 651-657., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; End time: 10 min; Start time: 10 min; CAS no: 2883989; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: bin Jantan, I.; Yalvema, M.F.; Ahmad, N.W.; Jamal, J.A., Insecticidal activities of the leaf oils of eight Cinnamomum species against Aedes aegypti and Aedes albopictus, Pharm. Biol., 43(6), 2005, 526-532.) NIST Spectra nist ri

1638 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 2883989; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Bradesi, P.; Casanova, J., Identification of the components of the essential oil from wild Corsican Daucus carota L. using 13C-NMR spectroscopy, Flavour Fragr. J., 19, 2004, 424-433.) NIST Spectra nist ri

1693 (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: 2.5 K/min; Start T: 45 C; End T: 180 C; End time: 20 min; Start time: 10 min; CAS no: 2883989; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, F.; Xu, Q.; Fu, S.; Ma, X.; Xiao, H.; Liang, X., Chemical constituents of the essential oil of Asarum forbesii Maxim (Aristolochiaceae), Flavour Fragr. J., 20, 2005, 318-320.) NIST Spectra nist ri

2459 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 2883989; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti, J.B.; Koukoua, G.; N’Guessan, T.Y.; Casanova, J., Chemical variability of Conyza sumatrensis and Microglossa pyrifolia from Cote d’Ivoire, Flavour Fragr. J., 22, 2007, 27-31.) NIST Spectra nist ri

2463 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 2883989; Active phase: BP-20; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gonny, M.; Bradesi, P.; Casanova, J., Identification of the components of the essential oil from wild Corsican Daucus carota L. using 13C-NMR spectroscopy, Flavour Fragr. J., 19, 2004, 424-433.) 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:	296.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	51.4±3.0 kJ/mol
Flash Point:	107.7±23.8 °C
Index of Refraction:	1.526
Molar Refractivity:	62.2±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.98
ACD/LogD (pH 5.5):	2.70
ACD/BCF (pH 5.5):	66.15
ACD/KOC (pH 5.5):	699.44
ACD/LogD (pH 7.4):	2.70
ACD/BCF (pH 7.4):	66.15
ACD/KOC (pH 7.4):	699.44
Polar Surface Area:	28 Å²
Polarizability:	24.6±0.5 10^-24cm³
Surface Tension:	31.7±3.0 dyne/cm
Molar Volume:	202.4±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) = 3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 287.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 65.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00155 (Modified Grain method)
 Subcooled liquid VP: 0.00374 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): 101.8
 log Kow used: 3.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 20.697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.96E-007 atm-m3/mole
 Group Method: 1.47E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.172E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.03 (KowWin est)
 Log Kaw used: -4.436 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.466
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0441
 Biowin2 (Non-Linear Model) : 0.9989
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5646 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7786 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7087
 Biowin6 (MITI Non-Linear Model): 0.7019
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7139
 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): 0.499 Pa (0.00374 mm Hg)
 Log Koa (Koawin est ): 7.466
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.02E-006 
 Octanol/air (Koa) model: 7.18E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000217 
 Mackay model : 0.000481 
 Octanol/air (Koa) model: 0.000574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 251.8928 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 259.4928 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 29.678 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.000349 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1578
 Log Koc: 3.198 

 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 = 1.636 (BCF = 43.22)
 log Kow used: 3.03 (estimated)

 Volatilization from Water:
 Henry LC: 0.00147 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.047 hours
 Half-Life from Model Lake : 143.3 hours (5.973 days)

 Removal In Wastewater Treatment:
 Total removal: 40.55 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 4.65 percent
 Total to Air: 35.82 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.19 0.813 1000 
 Water 20 900 1000 
 Soil 79.3 1.8e+003 1000 
 Sediment 0.487 8.1e+003 0 
 Persistence Time: 436 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

Asarone C12H16O3 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards