p-hydroxyphenylacetamide C8H9NO2 structure

C8H9NO2 structure
Molecular Formula C8H9NO2
Average mass 151.163 Da
Density 1.2±0.1 g/cm3
Boiling Point 403.9±28.0 °C at 760 mmHg
Flash Point 198.1±24.0 °C
Molar Refractivity 41.2±0.3 cm3
Polarizability 16.4±0.5 10-24cm3
Surface Tension 56.5±3.0 dyne/cm
Molar Volume 121.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-33874]
    • Safety:

      20/21/22 Novochemy
      [NC-33874]
      20/21/36/37/39 Novochemy
      [NC-33874]
      26-37 Alfa Aesar A15266
      36/37/38 Alfa Aesar A15266
      GHS07 Biosynth W-107869
      GHS07; GHS09 Novochemy
      [NC-33874]
      H315; H319; H335 Biosynth W-107869
      H315-H319-H335 Alfa Aesar A15266
      H332; H403 Novochemy
      [NC-33874]
      IRRITANT Matrix Scientific 089606
      Irritant SynQuest 4648-1-Y7, 62499
      P261; P305+P351+P338 Biosynth W-107869
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15266
      P309+P311; P211; P242 Novochemy
      [NC-33874]
      R36/37/38 SynQuest 4648-1-Y7, 62499
      R52/53 Novochemy
      [NC-33874]
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 4648-1-Y7, 62499
      Warning Alfa Aesar A15266
      Warning Biosynth W-107869
      Warning Novochemy
      [NC-33874]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15266
  • Gas Chromatography
    • Retention Index (Kovats):

      1523 (estimated with error: 89) NIST Spectra mainlib_341219, replib_237634
    • Retention Index (Normal Alkane):

      1746 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 17194820; Active phase: Apolane; Data type: Normal alkane RI; Authors: Huggett, A.; Andrews, P.; Flanagan, R.J., Rapid Micro-Method for the Measurement of Paracetamol in Blood Plasma or Serum Using Gas-Liquid Chromatography with Flame-Ionisation Detection., J. Chromatogr., 209, 1981, 67-76.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 198.1±24.0 °C
Index of Refraction: 1.594
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.35
ACD/LogD (pH 7.4): 0.34
ACD/BCF (pH 7.4): 1.06
ACD/KOC (pH 7.4): 36.24
Polar Surface Area: 63 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 121.5±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) = 0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 344.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 125.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.85E-006 (Modified Grain method)
 Subcooled liquid VP: 4.93E-005 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): 2.506e+005
 log Kow used: 0.07 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.0644e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.40E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.850E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.07 (KowWin est)
 Log Kaw used: -11.415 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.485
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0562
 Biowin2 (Non-Linear Model) : 0.9936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7924 (weeks )
 Biowin4 (Primary Survey Model) : 3.8062 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4305
 Biowin6 (MITI Non-Linear Model): 0.4730
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1546
 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): 0.00657 Pa (4.93E-005 mm Hg)
 Log Koa (Koawin est ): 11.485
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000456 
 Octanol/air (Koa) model: 0.075 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0162 
 Mackay model : 0.0352 
 Octanol/air (Koa) model: 0.857 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 43.4437 E-12 cm3/molecule-sec
 Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.954 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0257 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 369.3
 Log Koc: 2.567 

 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: 0.07 (estimated)

 Volatilization from Water:
 Henry LC: 9.4E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.658E+009 hours (3.191E+008 days)
 Half-Life from Model Lake : 8.354E+010 hours (3.481E+009 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 2.24e-006 5.91 1000 
 Water 38.4 360 1000 
 Soil 61.5 720 1000 
 Sediment 0.071 3.24e+003 0 
 Persistence Time: 583 hr




 

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