ChemSpider 2D Image | Ethenzamide | C9H11NO2

Ethenzamide

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID3167

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Ethoxybenzamid [German] [ACD/IUPAC Name]
2-Ethoxybenzamide [ACD/IUPAC Name]
2-Éthoxybenzamide [French] [ACD/IUPAC Name]
2-Ethoxybenzenecarbonamide
2-Ethoxybenzolcarboxamid
2-Ethoxyphenylformamide
938-73-8 [RN]
Benzamide, 2-ethoxy- [ACD/Index Name]
Etenzamida [Spanish] [INN]
Etenzamide [DCIT]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2208582 [DBID]
D01466 [DBID]
E4402_ALDRICH [DBID]
NCGC00091616-01 [DBID]
NSC 28787 [DBID]
NSC28787 [DBID]
ZINC00001384 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • 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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