PHENYLACETAMIDE C8H9NO structure

C8H9NO structure
Molecular Formula C8H9NO
Average mass 135.163 Da
Density 1.1±0.1 g/cm3
Boiling Point 312.2±21.0 °C at 760 mmHg
Flash Point 142.6±22.1 °C
Molar Refractivity 39.4±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 44.6±3.0 dyne/cm
Molar Volume 123.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30030]
    • Safety:

      20/21/22 Novochemy
      [NC-30030]
      20/21/36/37/39 Novochemy
      [NC-30030]
      22-36 Alfa Aesar H60626
      26-36-60 Alfa Aesar H60626
      GHS07; GHS09 Novochemy
      [NC-30030]
      H302-H319 Alfa Aesar H60626
      H332; H403 Novochemy
      [NC-30030]
      IRRITANT Matrix Scientific 056800
      Irritant SynQuest 4748-1-X7, 68565
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30030]
      P261; P262 Biosynth Q-200317
      P280-P264-P305+P351+P338-P301+P312-P337+P313-P501a Alfa Aesar H60626
      R52/53 Novochemy
      [NC-30030]
      Warning Alfa Aesar H60626
      Warning Novochemy
      [NC-30030]
  • Gas Chromatography
    • Retention Index (Kovats):

      1302 (estimated with error: 83) NIST Spectra mainlib_229415, replib_135756, replib_151029
    • Retention Index (Normal Alkane):

      1510 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; Start time: 2 min; CAS no: 103811; Active phase: BPX5; Carrier gas: He; Phase thickness: 0.13 um; Data type: Normal alkane RI; Authors: Boustie, J.; Rapior, S.; Fortin, H.; Tomas, S.; Bessiere, J.-M., Chemotaxonomic interest of volatile components in Lepista inversa and Lepista flaccida distinctions, Cryptogamie, Mycologie, 26(1), 2005, 1-4.) NIST Spectra nist ri
      2660 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C(5min) =>5C/min =>150C =>10C/min =>240C (10min); CAS no: 103811; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krings, U.; Zelena, K.; Wu, S.; Berger, R.G., Thin-layer high-vacuum distillation to isolate volatile flavour compounds of cocoa powder, Eur. Food Res. Technol., 223, 2006, 675-681.) NIST Spectra nist ri
    • Retention Index (Linear):

      2650 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 103811; Active phase: OV-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Bonvehi, J.S., Investigation of aromatic compounds in roasted cocoa powder, Eur. Food Res. Technol., 221, 2005, 19-29., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 103811; Active phase: OV-351; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Bonvehi, J.S.; Coll, F.V., Flavour index and aroma profiles of fresh and processed honeys, J. Sci. Food Agric., 83, 2003, 275-282.) 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: 312.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.6±22.1 °C
Index of Refraction: 1.553
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.66
ACD/BCF (pH 5.5): 1.86
ACD/KOC (pH 5.5): 54.27
ACD/LogD (pH 7.4): 0.66
ACD/BCF (pH 7.4): 1.86
ACD/KOC (pH 7.4): 54.27
Polar Surface Area: 43 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 123.0±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) = 0.55
 Log Kow (Exper. database match) = 0.45
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 305.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 90.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.57E-005 (Modified Grain method)
 MP (exp database): 157 deg C
 Subcooled liquid VP: 0.00147 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): 3.619e+004
 log Kow used: 0.45 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.03E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.229E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.45 (exp database)
 Log Kaw used: -7.433 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.883
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0761
 Biowin2 (Non-Linear Model) : 0.9979
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7934 (weeks )
 Biowin4 (Primary Survey Model) : 3.7945 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4220
 Biowin6 (MITI Non-Linear Model): 0.4964
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1125
 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): 0.196 Pa (0.00147 mm Hg)
 Log Koa (Koawin est ): 7.883
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.53E-005 
 Octanol/air (Koa) model: 1.87E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000553 
 Mackay model : 0.00122 
 Octanol/air (Koa) model: 0.0015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.5456 E-12 cm3/molecule-sec
 Half-Life = 1.418 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.010 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000888 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 228
 Log Koc: 2.358 

 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: 0.45 (expkow database)

 Volatilization from Water:
 Henry LC: 9.03E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.538E+005 hours (3.141E+004 days)
 Half-Life from Model Lake : 8.224E+006 hours (3.426E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 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 0.0209 34 1000 
 Water 37.6 360 1000 
 Soil 62.3 720 1000 
 Sediment 0.0706 3.24e+003 0 
 Persistence Time: 586 hr




 

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