ChemSpider 2D Image | ethotoin | C11H12N2O2

ethotoin

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID3176

More details:



Featured data source



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

2,4-Imidazolidinedione, 3-ethyl-5-phenyl- [ACD/Index Name]
201-665-1 [EINECS]
3-Ethyl-5-phenyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
3-Ethyl-5-phenyl-2,4-imidazolidinedione [ACD/IUPAC Name]
3-Éthyl-5-phényl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
3-Ethyl-5-phenylimidazolidin-2,4-dion
3-Ethyl-5-phenylimidazolidine-2,4-dione
3-éthyl-5-phénylimidazolidine-2,4-dione
46QG38NC4U
660
More...

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

BRN 0188272 [DBID]
C07839 [DBID]
D00708 [DBID]
HSDB 3580 [DBID]
Prestwick0_000696 [DBID]
Prestwick1_000696 [DBID]
SPBio_002772 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1818 (estimated with error: 83) NIST Spectra mainlib_113832, replib_246170, replib_312902, replib_22558, replib_244335
    • Retention Index (Normal Alkane):

      1800 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 86351; 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
      1848 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 86351; Active phase: Apolane; 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
    • Retention Index (Linear):

      1790 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 86351; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.555
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 94.10
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.25
ACD/KOC (pH 7.4): 76.10
Polar Surface Area: 49 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 170.6±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) =  1.19
    Log Kow (Exper. database match) =  1.05
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-007  (Modified Grain method)
    MP  (exp database):  94 deg C
    Subcooled liquid VP: 2.11E-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):  5280
       log Kow used: 1.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.238 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.311E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (exp database)
  Log Kaw used:  -7.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.8708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1857
   Biowin6 (MITI Non-Linear Model):   0.1132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5566
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 8.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.000182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.0144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4405 E-12 cm3/molecule-sec
      Half-Life =     0.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  308.6
      Log Koc:  2.489 

 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 = 0.108 (BCF = 1.284)
       log Kow used: 1.05 (expkow database)

 Volatilization from Water:
    Henry LC:  3.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.268E+006  hours   (9.448E+004 days)
    Half-Life from Model Lake : 2.474E+007  hours   (1.031E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00868         17.8         1000       
   Water     34.2            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 611 hr




                    

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