Acetanilide C8H9NO structure

C8H9NO structure
Molecular Formula C8H9NO
Average mass 135.163 Da
Density 1.1±0.1 g/cm3
Boiling Point 304.5±11.0 °C at 760 mmHg
Flash Point 173.9±0.0 °C
Molar Refractivity 40.5±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 41.5±3.0 dyne/cm
Molar Volume 122.5±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      grey or white powder or flakes Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 800 mg kg-1 , ORL-MUS LD50 1210 mg kg-1 , IPR-RBT LD50 540 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A14361
      26-36/37 Alfa Aesar A14361
      26-36/37-60 Alfa Aesar A14361
      GHS07 Biosynth Q-200579
      H302; H315; H319; H335 Biosynth Q-200579
      H302-H315-H319-H335 Alfa Aesar A14361
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200579
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14361
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14361
      Warning Biosynth Q-200579
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14361
    • Target Organs:

      Others TargetMol T0406
    • Compound Source:

      synthetic Microsource
      [01501173]
    • Bio Activity:

      Others TargetMol T0406
  • Gas Chromatography
    • Retention Index (Kovats):

      1293 (estimated with error: 83) NIST Spectra mainlib_63771, replib_235739, replib_291126, replib_379483
    • Retention Index (Normal Alkane):

      1362 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103844; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103844; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1358 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 103844; 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
      1365.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 103844; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) 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: 304.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 173.9±0.0 °C
Index of Refraction: 1.576
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.12
ACD/KOC (pH 5.5): 112.09
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 112.10
Polar Surface Area: 29 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 122.5±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) = 1.10
 Log Kow (Exper. database match) = 1.16
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 300.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 83.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000207 (Modified Grain method)
 MP (exp database): 114.3 deg C
 BP (exp database): 304 deg C
 VP (exp database): 2.00E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00153 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8958
 log Kow used: 1.16 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6390 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7444.1 mg/L
 Wat Sol (Exper. database match) = 6390.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.17E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 5.57E-09 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.110E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.16 (exp database)
 Log Kaw used: -6.643 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.803
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0214
 Biowin2 (Non-Linear Model) : 0.9962
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8683 (weeks )
 Biowin4 (Primary Survey Model) : 3.8630 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4781
 Biowin6 (MITI Non-Linear Model): 0.5323
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0703
 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): 0.204 Pa (0.00153 mm Hg)
 Log Koa (Koawin est ): 7.803
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.47E-005 
 Octanol/air (Koa) model: 1.56E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000531 
 Mackay model : 0.00118 
 Octanol/air (Koa) model: 0.00125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.5185 E-12 cm3/molecule-sec
 Half-Life = 0.854 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.253 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.11
 Log Koc: 1.581 

 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 = 0.193 (BCF = 1.56)
 log Kow used: 1.16 (expkow database)

 Volatilization from Water:
 Henry LC: 5.57E-009 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.222E+005 hours (5092 days)
 Half-Life from Model Lake : 1.333E+006 hours (5.555E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.81 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 0.116 20.5 1000 
 Water 33.6 360 1000 
 Soil 66.2 720 1000 
 Sediment 0.0699 3.24e+003 0 
 Persistence Time: 598 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out