ChemSpider 2D Image | 2-Ethyl-2-phenylmalonamide | C11H14N2O2

2-Ethyl-2-phenylmalonamide

  • Molecular FormulaC11H14N2O2
  • Average mass206.241 Da
  • Monoisotopic mass206.105530 Da
  • ChemSpider ID22078

More details:






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

2-Ethyl-2-phenylmalonamide [ACD/IUPAC Name]
2-Phenyl-2-ethylmalondiamide
2-Ethyl-2-phenylmalonamid [German] [ACD/IUPAC Name]
2-Éthyl-2-phénylmalonamide [French] [ACD/IUPAC Name]
2-ethyl-2-phenylpropanediamide
67CFD7341W
7206-76-0 [RN]
PEMA
phenylethylmalonamide
Phenylethylmalondiamide [Wiki]
More...

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

BRN 1966103 [DBID]
C07499 [DBID]
ZINC00406972 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1926 (estimated with error: 83) NIST Spectra mainlib_290652, replib_9419, replib_26111, replib_235233, replib_312904
      1935 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 7206760; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Salt/Mix CASNO: 80866-90-6 (hydrate); Data type: Kovats RI; Authors: Maurer, H.H., Detection of anticonvulsants and their metabolites in urine within a "general unknown" analysis procedure using computerized gas chromatography-mass spectrometry, Arch. Toxicol., 64(7), 1990, 554-561.) NIST Spectra nist ri
      1916 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 220 C; CAS no: 7206760; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 80866-90-6 (hydrate); Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Phillips, A.M.; Logan, B.K.; Stafford, D.T., Further applications for capillary gas chromatography in routine quantitative toxicological analyses, J. Hi. Res. Chromatogr., 13, 1990, 754-758.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1893 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 7206760; Active phase: Apolane; Salt/Mix CASNO: 80866-90-6 (hydrate); 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: 440.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.5±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 56.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.96
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.96
Polar Surface Area: 86 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 174.2±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) =  0.40
    Log Kow (Exper. database match) =  0.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-007  (Modified Grain method)
    MP  (exp database):  120 dec deg C
    Subcooled liquid VP: 1.32E-006 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):  1541
       log Kow used: 0.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2629e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (exp database)
  Log Kaw used:  -10.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0138
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8125  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5104
   Biowin6 (MITI Non-Linear Model):   0.4482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9464
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 10.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.0211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1056 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  563.7
      Log Koc:  2.751 

 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: 0.13 (expkow database)

 Volatilization from Water:
    Henry LC:  3.83E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.195E+009  hours   (9.147E+007 days)
    Half-Life from Model Lake : 2.395E+010  hours   (9.979E+008 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       6.21e-006       21.2         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr




                    

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