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3,4-Dimethylnitrobenzene C8H9NO2 structure – Flashcards

Flashcard maker : Carmen Dawson

Contents

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

Molecular Formula	C₈H₉NO₂
Average mass	151.163 Da
Density	1.1±0.1 g/cm³
Boiling Point	264.0±9.0 °C at 760 mmHg
Flash Point	121.5±11.5 °C
Molar Refractivity	42.4±0.3 cm³
Polarizability	16.8±0.5 10^-24cm³
Surface Tension	40.7±3.0 dyne/cm
Molar Volume	133.8±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

27-31 °C Alfa Aesar

30-31 °C Oxford University Chemical Safety Data (No longer updated) More details

28-31 °C Merck Millipore 3983, 841555

31 °C Jean-Claude Bradley Open Melting Point Dataset 13958

30.5 °C Jean-Claude Bradley Open Melting Point Dataset 14925, 20735

29 °C Jean-Claude Bradley Open Melting Point Dataset 5487

27-31 °C Alfa Aesar L05342

30 °C Biosynth W-100035

29 °C LabNetwork LN00221621

Experimental Boiling Point:

255-257 °C Alfa Aesar

255 °C Oxford University Chemical Safety Data (No longer updated) More details

255-257 °C Alfa Aesar L05342

255 °C LabNetwork LN00221621

Experimental Flash Point:

28 °C TCI D1085

113 °C Alfa Aesar

107 °C Oxford University Chemical Safety Data (No longer updated) More details

113 °C Alfa Aesar

113 °C Biosynth W-100035

113 °F (45 °C)
Alfa Aesar L05342

230 °C LabNetwork LN00221621

Experimental Gravity:

1.136 g/mL Alfa Aesar L05342

1.139 g/mL Fluorochem

113 g/mL Biosynth W-100035

1.139 g/l Fluorochem 227721
Experimental Refraction Index:

1.556 Alfa Aesar L05342

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  27-30 °C J&K Scientific 153062

Miscellaneous

Appearance:

yellow crystalline solid Oxford University Chemical Safety Data (No longer updated) More details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

Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details

Safety:

20/21/22 Alfa Aesar L05342

6.1 Alfa Aesar L05342

9-36/37 Alfa Aesar L05342

DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L05342

GHS07 Biosynth W-100035

H302; H312; H332 Biosynth W-100035

H302-H312-H332 Alfa Aesar L05342

HARMFUL Alfa Aesar L05342

P261-P280-P304+P340-P301+P312-P312-P501a Alfa Aesar L05342

P280 Biosynth W-100035

Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details

TBC SynQuest 4754-1-0J

Warning Alfa Aesar L05342

Warning Biosynth W-100035

Gas Chromatography

Retention Index (Kovats):

1302 (estimated with error: 83) NIST Spectra mainlib_291185, replib_230009

Retention Index (Normal Alkane):

1283.4 (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: 99514; 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

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

Density:	1.1±0.1 g/cm³
Boiling Point:	264.0±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	48.2±3.0 kJ/mol
Flash Point:	121.5±11.5 °C
Index of Refraction:	1.547
Molar Refractivity:	42.4±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.87
ACD/LogD (pH 5.5):	2.96
ACD/BCF (pH 5.5):	105.21
ACD/KOC (pH 5.5):	974.99
ACD/LogD (pH 7.4):	2.96
ACD/BCF (pH 7.4):	105.21
ACD/KOC (pH 7.4):	974.99
Polar Surface Area:	46 Å²
Polarizability:	16.8±0.5 10^-24cm³
Surface Tension:	40.7±3.0 dyne/cm
Molar Volume:	133.8±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) = 0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 424.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 177.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.12E-010 (Modified Grain method)
 Subcooled liquid VP: 3.49E-008 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): 1.856e+004
 log Kow used: 0.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 321.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.16E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.839E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.70 (KowWin est)
 Log Kaw used: -12.534 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.234
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7844
 Biowin2 (Non-Linear Model) : 0.8810
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7132 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4911 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3577
 Biowin6 (MITI Non-Linear Model): 0.3458
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6315
 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): 4.65E-006 Pa (3.49E-008 mm Hg)
 Log Koa (Koawin est ): 13.234
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.645 
 Octanol/air (Koa) model: 4.21 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.959 
 Mackay model : 0.981 
 Octanol/air (Koa) model: 0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6061 E-12 cm3/molecule-sec
 Half-Life = 6.660 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 79.917 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 365.7
 Log Koc: 2.563 

 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: 0.70 (estimated)

 Volatilization from Water:
 Henry LC: 7.16E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.009E+011 hours (4.203E+009 days)
 Half-Life from Model Lake : 1.1E+012 hours (4.585E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 3.05e-006 160 1000 
 Water 43.3 900 1000 
 Soil 56.6 1.8e+003 1000 
 Sediment 0.0872 8.1e+003 0 
 Persistence Time: 1.02e+003 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 424.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 177.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.12E-010 (Modified Grain method)
 Subcooled liquid VP: 3.49E-008 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): 1.856e+004
 log Kow used: 0.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 321.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.16E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.839E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.70 (KowWin est)
 Log Kaw used: -12.534 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.234
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7844
 Biowin2 (Non-Linear Model) : 0.8810
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7132 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4911 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3577
 Biowin6 (MITI Non-Linear Model): 0.3458
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6315
 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): 4.65E-006 Pa (3.49E-008 mm Hg)
 Log Koa (Koawin est ): 13.234
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.645 
 Octanol/air (Koa) model: 4.21 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.959 
 Mackay model : 0.981 
 Octanol/air (Koa) model: 0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6061 E-12 cm3/molecule-sec
 Half-Life = 6.660 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 79.917 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 365.7
 Log Koc: 2.563 

 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: 0.70 (estimated)

 Volatilization from Water:
 Henry LC: 7.16E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.009E+011 hours (4.203E+009 days)
 Half-Life from Model Lake : 1.1E+012 hours (4.585E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 3.05e-006 160 1000 
 Water 43.3 900 1000 
 Soil 56.6 1.8e+003 1000 
 Sediment 0.0872 8.1e+003 0 
 Persistence Time: 1.02e+003 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 424.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 177.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.12E-010 (Modified Grain method)
 Subcooled liquid VP: 3.49E-008 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): 1.856e+004
 log Kow used: 0.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 321.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.16E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.839E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.70 (KowWin est)
 Log Kaw used: -12.534 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.234
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7844
 Biowin2 (Non-Linear Model) : 0.8810
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7132 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4911 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3577
 Biowin6 (MITI Non-Linear Model): 0.3458
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6315
 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): 4.65E-006 Pa (3.49E-008 mm Hg)
 Log Koa (Koawin est ): 13.234
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.645 
 Octanol/air (Koa) model: 4.21 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.959 
 Mackay model : 0.981 
 Octanol/air (Koa) model: 0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6061 E-12 cm3/molecule-sec
 Half-Life = 6.660 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 79.917 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 365.7
 Log Koc: 2.563 

 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: 0.70 (estimated)

 Volatilization from Water:
 Henry LC: 7.16E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.009E+011 hours (4.203E+009 days)
 Half-Life from Model Lake : 1.1E+012 hours (4.585E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 3.05e-006 160 1000 
 Water 43.3 900 1000 
 Soil 56.6 1.8e+003 1000 
 Sediment 0.0872 8.1e+003 0 
 Persistence Time: 1.02e+003 hr

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3,4-Dimethylnitrobenzene C8H9NO2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Predicted Melting Point:

Appearance:

Stability:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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