ChemSpider 2D Image | 1,3-Bis(dimethoxymethyl)-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione | C18H24N2O7

1,3-Bis(dimethoxymethyl)-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC18H24N2O7
  • Average mass380.392 Da
  • Monoisotopic mass380.158356 Da
  • ChemSpider ID4954267

More details:

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

1,3-Bis(dimethoxymethyl)-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1,3-Bis(diméthoxyméthyl)-5-éthyl-5-phényl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1,3-Bis(dimethoxymethyl)-5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-bis(dimethoxymethyl)-5-ethyl-5-phenyl- [ACD/Index Name]
1,3-Bis(dimethoxymethyl)phenobarbital
42013-64-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 449.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.5±31.5 °C
Index of Refraction: 1.525
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.64
ACD/KOC (pH 5.5): 293.21
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.64
ACD/KOC (pH 7.4): 293.21
Polar Surface Area: 95 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 307.9±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-012  (Modified Grain method)
    Subcooled liquid VP: 3.15E-010 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):  1128
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.280E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -15.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8788
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1337  (months      )
   Biowin4 (Primary Survey Model) :   3.1114  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3548
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4897
 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-008 Pa (3.15E-010 mm Hg)
  Log Koa (Koawin est  ): 16.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  71.4 
       Octanol/air (Koa) model:  8.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.6473 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+014  hours   (1.597E+013 days)
    Half-Life from Model Lake :  4.18E+015  hours   (1.742E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.57e-007       3.58         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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