ChemSpider 2D Image | Ortal | C12H20N2O3

Ortal

  • Molecular FormulaC12H20N2O3
  • Average mass240.299 Da
  • Monoisotopic mass240.147400 Da
  • ChemSpider ID8598

More details:






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

2(5H)-Pyrimidinone, 5-ethyl-5-hexyl-4,6-dihydroxy- [ACD/Index Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-hexyl- [ACD/Index Name]
5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Éthyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-Ethyl-5-hexyl-4,6-dihydroxy-2(5H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Ethyl-5-hexyl-4,6-dihydroxy-2(5H)-pyrimidinone [ACD/IUPAC Name]
5-Éthyl-5-hexyl-4,6-dihydroxy-2(5H)-pyrimidinone [French] [ACD/IUPAC Name]
77-30-5 [RN]
Acide hexylethylbarbiturique [French]
More...

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

62AYA1LUDJ [DBID]
NSC 32303 [DBID]
NSC32303 [DBID]
UNII:62AYA1LUDJ [DBID]
UNII-62AYA1LUDJ [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1948 (estimated with error: 89) NIST Spectra mainlib_11605, replib_22878, replib_379317
      1835 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 77305; Active phase: SE-30; Data type: Kovats RI; Authors: Stead, A.H.; Gill, R.; Evans, A.T.; Moffat, A.C., Predictions of gas chromatographic retention characteristics of barbiturates from molecular structure, J. Chromatogr., 234, 1982, 277-283.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1858 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 77305; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.462
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.84
ACD/KOC (pH 5.5): 602.97
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 42.06
ACD/KOC (pH 7.4): 471.07
Polar Surface Area: 75 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 227.6±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) =  2.57
    Log Kow (Exper. database match) =  2.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  212.1
       log Kow used: 2.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.467E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (exp database)
  Log Kaw used:  -10.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.4297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.1983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1809
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 12.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8455 E-12 cm3/molecule-sec
      Half-Life =     0.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  232.5
      Log Koc:  2.366 

 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 = 1.194 (BCF = 15.64)
       log Kow used: 2.46 (expkow database)

 Volatilization from Water:
    Henry LC:  1.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.104E+008  hours   (3.376E+007 days)
    Half-Life from Model Lake :  8.84E+009  hours   (3.683E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.0244          16.2         1000       
   Water     19              360          1000       
   Soil      80.8            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 742 hr




                    

Click to predict properties on the Chemicalize site






Advertisement