3-Nitrophenol C6H5NO3 structure

Flashcard maker : Julia Rush

C6H5NO3 structure
Molecular Formula C6H5NO3
Average mass 139.109 Da
Density 1.4±0.1 g/cm3
Boiling Point 277.6±0.0 °C at 760 mmHg
Flash Point 126.9±11.1 °C
Molar Refractivity 34.7±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 60.2±3.0 dyne/cm
Molar Volume 99.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      98 °C TCI N0217
      94-98 °C Alfa Aesar A15312
      96-98 °C Oxford University Chemical Safety Data (No longer updated) More details
      95-98 °C Merck Millipore 3576, 820895
      98 °C Jean-Claude Bradley Open Melting Point Dataset 13816
      96.8 °C Jean-Claude Bradley Open Melting Point Dataset 19558
      94 °C Jean-Claude Bradley Open Melting Point Dataset 27618, 27619
      97 °C Jean-Claude Bradley Open Melting Point Dataset 15391, 27618, 27619
      96 °C Jean-Claude Bradley Open Melting Point Dataset 4153
      93-98 °C Matrix Scientific
      93-98 °C Alfa Aesar A15312
      93-98 °C Matrix Scientific 075655
      93-98 °C SynQuest 80404, 4654-1-39
      89-95 °C LabNetwork LN00173159
    • Experimental Boiling Point:

      194 deg C / 70 mm (297.6517 °C / 760 mmHg)
      Alfa Aesar
      194 °C Oxford University Chemical Safety Data (No longer updated) More details
      194 ° / 70 mm (297.6517 °C / 760 mmHg)
      Matrix Scientific
      194 °C / 70 mm (297.6517 °C / 760 mmHg)
      Alfa Aesar A15312
      194 °C / 70 mm (297.6517 °C / 760 mmHg)
      Matrix Scientific 075655
      194 °C / 70 mmHg (297.6517 °C / 760 mmHg)
      SynQuest 80404, 4654-1-39
    • Experimental LogP:

      1.927 Vitas-M STK290830
      2 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      100 °C Alfa Aesar
      100 °C Alfa Aesar
      100 °F (37.7778 °C)
      Alfa Aesar A15312
      100 °C SynQuest 80404, 4654-1-39
      102 °C LabNetwork LN00173159
    • Experimental Gravity:

      1.49 g/mL Alfa Aesar A15312
      1.49 g/mL Matrix Scientific 075655
      1.49 g/mL SynQuest 4654-1-39
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      96-98 °C J&K Scientific 121060
      98 °C TCI
      98 °C TCI N0217
  • Miscellaneous
    • Appearance:

      yellow crystals Oxford University Chemical Safety Data (No longer updated) More details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

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

      ORL-RAT LD50 328 mg kg-1, ORL-MUS LD50 1070 mg kg-1, ORL-MAM LD50 250 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-33-37/38-41 Alfa Aesar A15312
      26-36/37/39-60 Alfa Aesar A15312
      6.1 Alfa Aesar A15312
      Danger Alfa Aesar A15312
      Danger Biosynth N-3595
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15312
      GHS05; GHS07 Biosynth N-3595
      H302; H315; H318 Biosynth N-3595
      H318-H373-H302-H312-H335-H315 Alfa Aesar A15312
      P260-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar A15312
      P280; P301+P330+P331 Biosynth N-3595
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Matrix Scientific 075655
      Toxic/Harmful/Irritant/Corrosive/Store under Argon SynQuest 4654-1-39, 80404
      Xn Abblis Chemicals AB1002331
  • Gas Chromatography
    • Retention Index (Kovats):

      1297 (estimated with error: 89) NIST Spectra mainlib_290675, replib_3646, replib_229412
      1514 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 554847; Active phase: Apiezon L; Data type: Kovats RI; Authors: Mitchell, P.T.; Vernon, F., Gas-Liquid Chromatography of Nitrophenols and Methyl Derivatives, J. Chromatogr., 65, 1972, 487-491.) NIST Spectra nist ri
      1530 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 554847; Active phase: SE-52; Data type: Kovats RI; Authors: Mitchell, P.T.; Vernon, F., Gas-Liquid Chromatography of Nitrophenols and Methyl Derivatives, J. Chromatogr., 65, 1972, 487-491.) NIST Spectra nist ri
    • Retention Index (Linear):

      1484.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 554847; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 277.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 126.9±11.1 °C
Index of Refraction: 1.612
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.53
ACD/KOC (pH 5.5): 281.19
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.63
ACD/KOC (pH 7.4): 252.38
Polar Surface Area: 66 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 99.7±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) = 1.91
 Log Kow (Exper. database match) = 2.00
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 261.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00118 (Modified Grain method)
 MP (exp database): 96.8 deg C
 BP (exp database): 194 @ 70 mm Hg deg C
 Subcooled liquid VP: 0.00585 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): 6290
 log Kow used: 2.00 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.35e+004 mg/L (25 deg C)
 Exper. Ref: MATSUGUMA,HJ (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 27259 mg/L
 Wat Sol (Exper. database match) = 13500.00
 Exper. Ref: MATSUGUMA,HJ (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.21E-009 atm-m3/mole
 Group Method: 5.48E-009 atm-m3/mole
 Exper Database: 2.00E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.434E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.00 (exp database)
 Log Kaw used: -7.087 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.087
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4921
 Biowin2 (Non-Linear Model) : 0.3620
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7785 (weeks )
 Biowin4 (Primary Survey Model) : 3.5783 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2078
 Biowin6 (MITI Non-Linear Model): 0.0509
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3210
 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): 0.78 Pa (0.00585 mm Hg)
 Log Koa (Koawin est ): 9.087
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.85E-006 
 Octanol/air (Koa) model: 0.0003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000139 
 Mackay model : 0.000308 
 Octanol/air (Koa) model: 0.0234 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.0521 E-12 cm3/molecule-sec
 Half-Life = 3.505 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 42.054 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000223 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 309
 Log Koc: 2.490 

 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 = 0.840 (BCF = 6.918)
 log Kow used: 2.00 (expkow database)

 Volatilization from Water:
 Henry LC: 2E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.453E+005 hours (1.439E+004 days)
 Half-Life from Model Lake : 3.767E+006 hours (1.569E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.25 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.15 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 0.0381 84.1 1000 
 Water 22.9 360 1000 
 Soil 77 720 1000 
 Sediment 0.0807 3.24e+003 0 
 Persistence Time: 706 hr




 

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