Home Page Flashcards 2,3-Dimethylindole C10H11N structure - Flashcards

2,3-Dimethylindole C10H11N structure – Flashcards

Flashcard maker : Robert Carter

Contents

Experimental Melting Point:
Experimental Boiling Point:
Predicted Melting Point:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₁₁N
Average mass	145.201 Da
Density	1.1±0.1 g/cm³
Boiling Point	283.4±9.0 °C at 760 mmHg
Flash Point	120.8±11.3 °C
Molar Refractivity	48.2±0.3 cm³
Polarizability	19.1±0.5 10^-24cm³
Surface Tension	43.9±3.0 dyne/cm
Molar Volume	134.4±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

105-107 °C SynQuest

107 °C TCI D1579

105-107 °C Alfa Aesar

105-107 °C Manchester Organics N22910

106 °C Jean-Claude Bradley Open Melting Point Dataset 1321, 20939

105-107 °C Alfa Aesar A18504

105-107 °C SynQuest 60761, 3H31-1-W0

104-108 °C Oakwood 223002

105 °C Biosynth D-5350

105-107 °C LabNetwork LN00220866

Experimental Boiling Point:

285 deg C / 750 mm (285.6838 °C / 760 mmHg)
Alfa Aesar

285 °C Manchester Organics N22910

285 °C / 750 mm (285.6838 °C / 760 mmHg)
Alfa Aesar A18504

285 °C SynQuest 60761, 3H31-1-W0

285 °C Oakwood 223002

285 °C LabNetwork LN00220866

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  107 °C TCI
  
  107 °C TCI D1579

Miscellaneous

Safety:

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18504

Harmful/Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon SynQuest 3H31-1-W0, 60761

P261; P262 Biosynth D-5350

Gas Chromatography

Retention Index (Kovats):

1353 (estimated with error: 83) NIST Spectra mainlib_34701, replib_4188, replib_229252, replib_334323

1476 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 91554; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri

1484 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 91554; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri

1499 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 91554; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri

2502 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 91554; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri

2539 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 91554; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri

Retention Index (Lee):

257.32 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 91554; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri

255.48 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 91554; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1477.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 5 m; Column type: Packed; Heat rate: 0.85 K/min; Start T: 100 C; End T: 300 C; CAS no: 91554; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom P (100-120 mesh); Data type: Normal alkane RI; Authors: van Binst, G.; Dewaersegger, L.; Martin, R.H., Application de la Chromatographie en Phase Gazeuse A L’Etude des Produits de Pyrolyse D’alcoides Indoliques. II. Interpretation des Pyrogrammes et Discussion, J. Chromatogr., 25, 1966, 15-28.) NIST Spectra nist ri

1507.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (1 min) ^ 10 0C/min -> 130 0C ^ 6 0C/min -> 260 0C (20 min); CAS no: 91554; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Onuska, F.I.; Terry, K.A., Identification and quantitative analysis of nigrogen-containing polycyclic aromatic hydrocarbons in sediments, J. Hi. Res. Chromatogr., 12, 1989, 362-367.) NIST Spectra nist ri

Retention Index (Linear):

1490.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 180 C; CAS no: 91554; Active phase: OV-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Zhang, M.-J.; Shen, S.-D.; Chen, S.-Y.; Sun, Y.-H., Analysis of heavy oil fractions in high-temperature coal tar by capillary gas chromatography/fourier transform infrared spectrometry, Chin. J. Chromatogr., 18(3), 2000, 241-246.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	283.4±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	50.1±3.0 kJ/mol
Flash Point:	120.8±11.3 °C
Index of Refraction:	1.636
Molar Refractivity:	48.2±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	3.06
ACD/LogD (pH 5.5):	2.94
ACD/BCF (pH 5.5):	100.27
ACD/KOC (pH 5.5):	941.98
ACD/LogD (pH 7.4):	2.94
ACD/BCF (pH 7.4):	100.27
ACD/KOC (pH 7.4):	941.98
Polar Surface Area:	16 Å²
Polarizability:	19.1±0.5 10^-24cm³
Surface Tension:	43.9±3.0 dyne/cm
Molar Volume:	134.4±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) = 3.15
 Log Kow (Exper. database match) = 3.05
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 283.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 69.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000694 (Modified Grain method)
 MP (exp database): 106 deg C
 BP (exp database): 285 deg C
 Subcooled liquid VP: 0.00431 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): 197.8
 log Kow used: 3.05 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 61.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E-006 atm-m3/mole
 Group Method: 2.94E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.704E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.05 (exp database)
 Log Kaw used: -4.355 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.405
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7878
 Biowin2 (Non-Linear Model) : 0.8910
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7286 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5012 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3959
 Biowin6 (MITI Non-Linear Model): 0.3609
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2892
 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): 0.575 Pa (0.00431 mm Hg)
 Log Koa (Koawin est ): 7.405
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.22E-006 
 Octanol/air (Koa) model: 6.24E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000189 
 Mackay model : 0.000417 
 Octanol/air (Koa) model: 0.000499 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2723
 Log Koc: 3.435 

 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 = 1.648 (BCF = 44.51)
 log Kow used: 3.05 (expkow database)

 Volatilization from Water:
 Henry LC: 2.94E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 241.2 hours (10.05 days)
 Half-Life from Model Lake : 2732 hours (113.8 days)

 Removal In Wastewater Treatment:
 Total removal: 6.29 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.00 percent
 Total to Air: 0.16 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0616 1.28 1000 
 Water 19.3 900 1000 
 Soil 80.1 1.8e+003 1000 
 Sediment 0.492 8.1e+003 0 
 Persistence Time: 1.01e+003 hr

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