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2,4-Dinitrotoluene C7H6N2O4 structure – Flashcards

Flashcard maker : Jessica Forbes

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₇H₆N₂O₄
Average mass	182.133 Da
Density	1.4±0.1 g/cm³
Boiling Point	299.9±20.0 °C at 760 mmHg
Flash Point	146.9±14.6 °C
Molar Refractivity	44.2±0.3 cm³
Polarizability	17.5±0.5 10^-24cm³
Surface Tension	57.2±3.0 dyne/cm
Molar Volume	129.4±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

71 °C TCI D0856

67-70 °C Alfa Aesar A17452

67-70 °C Oxford University Chemical Safety Data (No longer updated) More details

67-71 °C Merck Millipore 1096, 803515

69 °C Jean-Claude Bradley Open Melting Point Dataset 1553, 14330, 15059

68.5 °C Jean-Claude Bradley Open Melting Point Dataset 14330, 15059

71 °C Jean-Claude Bradley Open Melting Point Dataset 20241

68 °C Biosynth Q-200190

67-70 °C LabNetwork LN00196189

Experimental Boiling Point:

300 °C (Decomposes) Alfa Aesar A17452

300 °C LabNetwork LN00196189
Experimental Flash Point:

207 °C Alfa Aesar A17452

155 °C LabNetwork LN00196189
Experimental Gravity:

155 g/mL Biosynth Q-200190

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  71 °C TCI
  
  71 °C TCI D0856

Miscellaneous

Appearance:

solid Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Incompatible with oxidizing agents, reducing agents,strong bases. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 268 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A17452

Safety glasses, gloves, work in a fume cupboard. Handle as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details

Gas Chromatography

Retention Index (Kovats):

1585 (estimated with error: 83) NIST Spectra mainlib_229205, replib_7682, replib_114968

1537 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; CAS no: 121142; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Staples, E.J., Ultrahigh-speed chromatography and virtual chemical sensors for detecting explosives and chemical warfare agents, IEEE Sens. J., 5(4), 2005, 622-631.) NIST Spectra nist ri

1497 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 121142; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri

1549.11 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 121142; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri

1550.09 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 121142; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri

Retention Index (Lee):

262.61 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 121142; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

261.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 121142; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1498 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 185 C; End time: 15 min; CAS no: 121142; Active phase: ZB-1; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 1216, 2009, 6417-6423.) NIST Spectra nist ri

1501.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 121142; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

1537 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 121142; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri

1531.8 (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: 1 K/min; Start T: 40 C; End T: 160 C; CAS no: 121142; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marriott, P.J.; Kinghorn, R.M.; Ong, R.; Morrison, P.; Haglund, P.; Harju, M., Comparison of thermal sweeper and cryogenic modulator technology for comprehensive gas chromatography, J. Hi. Res. Chromatogr., 23(3), 2000, 253-258.) NIST Spectra nist ri

1520.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 – 200 0C at 3 deg/min; 200 0C for 2 min; 200 – 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 121142; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) NIST Spectra nist ri

Retention Index (Linear):

1531.81 (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: 40 C; End T: 300 C; CAS no: 121142; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri

1541.1 (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: 40 C; End T: 300 C; CAS no: 121142; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri

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

Density:	1.4±0.1 g/cm³
Boiling Point:	299.9±20.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	51.8±3.0 kJ/mol
Flash Point:	146.9±14.6 °C
Index of Refraction:	1.598
Molar Refractivity:	44.2±0.3 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.08
ACD/LogD (pH 5.5):	2.10
ACD/BCF (pH 5.5):	23.24
ACD/KOC (pH 5.5):	330.80
ACD/LogD (pH 7.4):	2.10
ACD/BCF (pH 7.4):	23.24
ACD/KOC (pH 7.4):	330.80
Polar Surface Area:	92 Å²
Polarizability:	17.5±0.5 10^-24cm³
Surface Tension:	57.2±3.0 dyne/cm
Molar Volume:	129.4±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) = -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 468.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 197.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.52E-011 (Modified Grain method)
 Subcooled liquid VP: 1.67E-009 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): 2.273e+004
 log Kow used: -0.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 521.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.56E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.672E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.02 (KowWin est)
 Log Kaw used: -14.980 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.960
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4100
 Biowin2 (Non-Linear Model) : 0.1790
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5500 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4066 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0365
 Biowin6 (MITI Non-Linear Model): 0.0142
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4737
 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): 2.23E-007 Pa (1.67E-009 mm Hg)
 Log Koa (Koawin est ): 14.960
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 13.5 
 Octanol/air (Koa) model: 224 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.998 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2720 E-12 cm3/molecule-sec
 Half-Life = 39.322 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 260.4
 Log Koc: 2.416 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.02 (estimated)

 Volatilization from Water:
 Henry LC: 2.56E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.095E+013 hours (1.29E+012 days)
 Half-Life from Model Lake : 3.376E+014 hours (1.407E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.48e-007 944 1000 
 Water 45.8 900 1000 
 Soil 54.1 1.8e+003 1000 
 Sediment 0.0887 8.1e+003 0 
 Persistence Time: 981 hr

Click to predict properties on the Chemicalize site

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2,4-Dinitrotoluene C7H6N2O4 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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