Home Page Flashcards 2,4-Dinitrophenol C6H4N2O5 structure - Flashcards

2,4-Dinitrophenol C6H4N2O5 structure – Flashcards

Flashcard maker : Tommy Mason

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Target Organs:
Drug Status:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆H₄N₂O₅
Average mass	184.106 Da
Density	1.6±0.1 g/cm³
Boiling Point	312.1±27.0 °C at 760 mmHg
Flash Point	142.8±12.2 °C
Molar Refractivity	41.2±0.3 cm³
Polarizability	16.3±0.5 10^-24cm³
Surface Tension	79.7±3.0 dyne/cm
Molar Volume	111.5±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

106-108 °C Alfa Aesar A15888

108 °C Oxford University Chemical Safety Data (No longer updated) More details

107 °C Jean-Claude Bradley Open Melting Point Dataset 1550

108 °C Jean-Claude Bradley Open Melting Point Dataset 14366, 15177

114.8 °C Jean-Claude Bradley Open Melting Point Dataset 22248

112-113 °C LabNetwork LN00193852

Experimental Boiling Point:

113 °C Oxford University Chemical Safety Data (No longer updated) More details
Experimental LogP:

1.735 Vitas-M STK397797
Experimental Flash Point:

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  113 °C TCI
  [D0109]

Miscellaneous

Appearance:

White Powder Novochemy
[NC-21624]

yellow powder or crystals Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Combustible. Oxford University Chemical Safety Data (No longer updated) More details

Toxicity:

ORL-RAT LD50 30 mg kg-1, IPR-RAT LD50 20 mg kg-1, SCU-RAT LD50 25 mg kg-1, ORL-MUS LD50 45 mg kg-1, IVN-DOG LD50 15 mg kg-1, SKN-GPG LD50 700 mg kg-1, ORL-BWD LD50 13 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

20/21/36/37/39 Novochemy
[NC-21624]

36/37/38 Novochemy
[NC-21624]

Danger Biosynth W-105909

DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A15888

GHS06; GHS08; GHS09 Biosynth W-105909

GHS07; GHS09 Novochemy
[NC-21624]

H301; H311; H331; H373; H400 Biosynth W-105909

H332; H403 Novochemy
[NC-21624]

P261; P273; P280; P301+P310; P311 Biosynth W-105909

P332+P313; P305+P351+P338 Novochemy
[NC-21624]

R22 Novochemy
[NC-21624]

Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details

Warning Novochemy
[NC-21624]

Target Organs:

Others TargetMol T2165
Drug Status:

Martindale 28 Microsource
[00330008]
Compound Source:

synthetic Microsource
[00330008]
Bio Activity:

Others TargetMol T2165

Gas Chromatography

Retention Index (Kovats):

1692 (estimated with error: 89) NIST Spectra mainlib_229206, replib_187297, replib_379267, replib_70382

Retention Index (Lee):

257 (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: 51285; 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

258.24 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 51285; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1492.3 (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: 51285; 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

1471 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 51285; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

1507.4 (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: 51285; 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

1549 (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: 300 C; End time: 4 min; Start time: 5 min; CAS no: 51285; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

1500 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 51285; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri

Retention Index (Linear):

1512 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 51285; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

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

Density:	1.6±0.1 g/cm³
Boiling Point:	312.1±27.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	57.5±3.0 kJ/mol
Flash Point:	142.8±12.2 °C
Index of Refraction:	1.661
Molar Refractivity:	41.2±0.3 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	1.74
ACD/LogD (pH 5.5):	0.19
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	6.54
ACD/LogD (pH 7.4):	-1.28
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	112 Å²
Polarizability:	16.3±0.5 10^-24cm³
Surface Tension:	79.7±3.0 dyne/cm
Molar Volume:	111.5±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) = 1.73
 Log Kow (Exper. database match) = 1.67
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 332.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 118.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method)
 MP (exp database): 115.5 deg C
 VP (exp database): 3.90E-04 mm Hg at 20 deg C
 Subcooled liquid VP: 0.00306 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1971
 log Kow used: 1.67 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2790 mg/L (20 deg C)
 Exper. Ref: SCHWARZENBACH,RP ET AL (1988)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 911.18 mg/L
 Wat Sol (Exper. database match) = 2790.00
 Exper. Ref: SCHWARZENBACH,RP ET AL (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.76E-008 atm-m3/mole
 Group Method: 4.55E-011 atm-m3/mole
 Exper Database: 8.60E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.586E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.67 (exp database)
 Log Kaw used: -5.454 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.124
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1656
 Biowin2 (Non-Linear Model) : 0.0238
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5095 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4050 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1219
 Biowin6 (MITI Non-Linear Model): 0.0012
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2024
 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): 0.408 Pa (0.00306 mm Hg)
 Log Koa (Koawin est ): 7.124
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.35E-006 
 Octanol/air (Koa) model: 3.27E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000266 
 Mackay model : 0.000588 
 Octanol/air (Koa) model: 0.000261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6606 E-12 cm3/molecule-sec
 Half-Life = 16.192 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000427 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 363.8
 Log Koc: 2.561 

 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 = 0.586 (BCF = 3.854)
 log Kow used: 1.67 (expkow database)

 Volatilization from Water:
 Henry LC: 8.6E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 9239 hours (385 days)
 Half-Life from Model Lake : 1.009E+005 hours (4204 days)

 Removal In Wastewater Treatment:
 Total removal: 2.04 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.94 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 0.781 389 1000 
 Water 31.1 900 1000 
 Soil 68 1.8e+003 1000 
 Sediment 0.0878 8.1e+003 0 
 Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site

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2,4-Dinitrophenol C6H4N2O5 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Target Organs:

Drug Status:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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