ChemSpider 2D Image | 1-Allyl-5-ethyl-5-(2-pentanyl)-2,4,6(1H,3H,5H)-pyrimidinetrione | C14H22N2O3

1-Allyl-5-ethyl-5-(2-pentanyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC14H22N2O3
  • Average mass266.336 Da
  • Monoisotopic mass266.163055 Da
  • ChemSpider ID113046

More details:






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

1-Allyl-5-ethyl-5-(2-pentanyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1-Allyl-5-éthyl-5-(2-pentanyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1-Allyl-5-ethyl-5-(2-pentanyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-1-(2-propen-1-yl)- [ACD/Index Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylbutyl)-1-(2-propenyl)-
4-24-00-01953 [Beilstein]
5-Ethyl-5-(1-methylbutyl)-1-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
5-ETHYL-5-(PENTAN-2-YL)-1-(PROP-2-EN-1-YL)PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE
6383-05-7 [RN]
99683-86-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0256191 [DBID]

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: 1.479
Molar Refractivity: 71.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.07
ACD/KOC (pH 5.5): 966.76
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 88.25
ACD/KOC (pH 7.4): 819.88
Polar Surface Area: 66 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 253.3±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-011  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  46.57
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.490E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -10.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4368
   Biowin2 (Non-Linear Model)     :   0.0761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1542
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0193
 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):  4.2E-007 Pa (3.15E-009 mm Hg)
  Log Koa (Koawin est  ): 13.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14 
       Octanol/air (Koa) model:  2.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1419 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.666 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517
      Log Koc:  2.713 

 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 = 1.657 (BCF = 45.42)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.932E+008  hours   (1.638E+007 days)
    Half-Life from Model Lake :  4.29E+009  hours   (1.787E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.00754         4.33         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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