2-(2-Nitrophenyl)ethanol C8H9NO3 structure

Flashcard maker : Jazzlyn Sampson

Molecular Formula C8H9NO3
Average mass 167.162 Da
Density 1.3±0.1 g/cm3
Boiling Point 267.0±0.0 °C at 760 mmHg
Flash Point 129.6±8.8 °C
Molar Refractivity 43.9±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 53.6±3.0 dyne/cm
Molar Volume 131.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      2 °C Oxford University Chemical Safety Data (No longer updated) More details
      2 °C Jean-Claude Bradley Open Melting Point Dataset 15096, 17599
      2 °C SynQuest 4754-1-48
      2 °C LabNetwork LN00124394
    • Experimental Boiling Point:

      267 °C Oxford University Chemical Safety Data (No longer updated) More details
      267 °C Matrix Scientific
      267 °C Matrix Scientific 016545
      267 °C SynQuest 4754-1-48
      267 °C LabNetwork LN00124394
    • Experimental Flash Point:

      113 °C SynQuest 4754-1-48
      230 °C LabNetwork LN00124394
    • Experimental Gravity:

      1.19 g/mL SynQuest 4754-1-48
    • Experimental Refraction Index:

      1.5637 SynQuest 4754-1-48
  • Miscellaneous
    • Appearance:

      brown liquid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-21271]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      20/21/22 Novochemy
      [NC-21271]
      20/21/36/37/39 Novochemy
      [NC-21271]
      GHS07; GHS09 Novochemy
      [NC-21271]
      H304; H332; H403 Novochemy
      [NC-21271]
      IRRITANT Matrix Scientific 016545
      Irritant SynQuest 4754-1-48
      P332+P313; P305+P351+P338 Novochemy
      [NC-21271]
      R22 Novochemy
      [NC-21271]
      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-21271]
  • Gas Chromatography
    • Retention Index (Kovats):

      1531 (estimated with error: 89) NIST Spectra mainlib_291470, replib_76339, replib_235481

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

Density: 1.3±0.1 g/cm3
Boiling Point: 267.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 129.6±8.8 °C
Index of Refraction: 1.581
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.35
ACD/BCF (pH 5.5): 6.29
ACD/KOC (pH 5.5): 129.84
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 6.29
ACD/KOC (pH 7.4): 129.84
Polar Surface Area: 66 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 131.6±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) = 1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 304.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00107 (Mean VP of Antoine & Grain methods)
 MP (exp database): 2 deg C
 BP (exp database): 267 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1698
 log Kow used: 1.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.14E-009 atm-m3/mole
 Group Method: 8.48E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.386E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.38 (KowWin est)
 Log Kaw used: -7.332 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.712
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5763
 Biowin2 (Non-Linear Model) : 0.4554
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7453 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5591 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2150
 Biowin6 (MITI Non-Linear Model): 0.0515
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2773
 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): 0.147 Pa (0.0011 mm Hg)
 Log Koa (Koawin est ): 8.712
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.05E-005 
 Octanol/air (Koa) model: 0.000126 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000738 
 Mackay model : 0.00163 
 Octanol/air (Koa) model: 0.01 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.9152 E-12 cm3/molecule-sec
 Half-Life = 1.808 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.699 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 34.01
 Log Koc: 1.532 

 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 = -0.284 (BCF = 0.5199)
 log Kow used: 1.38 (estimated)

 Volatilization from Water:
 Henry LC: 8.48E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 8.927E+005 hours (3.72E+004 days)
 Half-Life from Model Lake : 9.738E+006 hours (4.058E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 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 0.01 43.4 1000 
 Water 35.2 900 1000 
 Soil 64.7 1.8e+003 1000 
 Sediment 0.0837 8.1e+003 0 
 Persistence Time: 1.14e+003 hr




 

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