Ethenzamide C9H11NO2 structure

Flashcard maker : Julie Noel

Molecular Formula C9H11NO2
Average mass 165.189 Da
Density 1.1±0.1 g/cm3
Boiling Point 302.0±25.0 °C at 760 mmHg
Flash Point 153.7±19.5 °C
Molar Refractivity 46.5±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 41.9±3.0 dyne/cm
Molar Volume 148.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      131 °C TCI E0222
      131-134 °C Alfa Aesar
      128-131 °C Merck Millipore 1978, 800122
      133 °C Jean-Claude Bradley Open Melting Point Dataset 2547, 21940
      131-134 °C Alfa Aesar B25455
      132-134 °C SynQuest 4648-1-87
      132-134 °C Oakwood 098997
      133 °C Biosynth Q-201075
    • Experimental LogP:

      1.401 Vitas-M STK105005
    • Experimental Flash Point:

      188 °C Biosynth Q-201075
    • Experimental Gravity:

      188 g/mL Biosynth Q-201075
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      131 °C TCI
      131 °C TCI E0222
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B25455
      Irritant SynQuest 4648-1-87
      P261; P262 Biosynth Q-201075
    • Target Organs:

      COX inhibitor TargetMol T0058
    • Bio Activity:

      2-Ethoxybenzamide is widely used as an antipyretic anodyne. MedChem Express http://www.medchemexpress.com/Butamben.html, HY-B1428
      Neuroscience TargetMol T0058
      Others MedChem Express HY-B1428
      Prostaglandin G/H synthase TargetMol T0058
  • Gas Chromatography
    • Retention Index (Kovats):

      1492 (estimated with error: 89) NIST Spectra mainlib_220786, replib_231668
    • Retention Index (Normal Alkane):

      1542 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 938738; 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
    • Retention Index (Linear):

      1544 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Description: 120C=>8C/min=>270C=>25C/min=>300C; CAS no: 938738; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 32(5), 1987, 1214-1220.) 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: 302.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 153.7±19.5 °C
Index of Refraction: 1.538
Molar Refractivity: 46.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.06
ACD/BCF (pH 5.5): 3.76
ACD/KOC (pH 5.5): 89.77
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.76
ACD/KOC (pH 7.4): 89.77
Polar Surface Area: 52 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 148.6±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) = 0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 332.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.79E-005 (Modified Grain method)
 MP (exp database): 133 deg C
 Subcooled liquid VP: 0.000338 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): 1.411e+004
 log Kow used: 0.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3585.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.74E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.298E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.77 (KowWin est)
 Log Kaw used: -8.148 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.918
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0110
 Biowin2 (Non-Linear Model) : 0.9963
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7218 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8920 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6252
 Biowin6 (MITI Non-Linear Model): 0.7099
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0109
 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): 0.0451 Pa (0.000338 mm Hg)
 Log Koa (Koawin est ): 8.918
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.66E-005 
 Octanol/air (Koa) model: 0.000203 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0024 
 Mackay model : 0.0053 
 Octanol/air (Koa) model: 0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.7763 E-12 cm3/molecule-sec
 Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.621 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00385 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 69.1
 Log Koc: 1.839 

 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: 0.77 (estimated)

 Volatilization from Water:
 Henry LC: 1.74E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.325E+006 hours (1.802E+005 days)
 Half-Life from Model Lake : 4.718E+007 hours (1.966E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.00232 9.24 1000 
 Water 42.8 900 1000 
 Soil 57.1 1.8e+003 1000 
 Sediment 0.087 8.1e+003 0 
 Persistence Time: 1.02e+003 hr




 

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