ChemSpider 2D Image | 5-[3-(Benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]-2,4,6(1H,3H,5H)-pyrimidinetrione | C21H22N2O6

5-[3-(Benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC21H22N2O6
  • Average mass398.409 Da
  • Monoisotopic mass398.147797 Da
  • ChemSpider ID3572022

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-((2-hydroxyethoxy)methyl)-5-((3-(phenylmethoxy)phenyl)methyl)-
2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-[(2-hydroxyethoxy)methyl]-5-[[3-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
5-[3-(Benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-[3-(Benzyloxy)benzyl]-1-[(2-hydroxyéthoxy)méthyl]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-[3-(Benzyloxy)benzyl]-1-[(2-hydroxyethoxy)methyl]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)-6-HYDROXYPYRIMIDINE-2,4(1H,3H)-DIONE
138660-09-0 [RN]
5-(3-Benzyloxy)benzyl-1-((2-hydroxyethoxy)methyl)barbituric acid
BBB
Bbb acyclonucleoside

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.595
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 7.31
ACD/KOC (pH 5.5): 111.49
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.25
Polar Surface Area: 105 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 304.0±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-021  (Modified Grain method)
    Subcooled liquid VP: 1.09E-017 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):  113.6
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.427E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -19.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6839
   Biowin2 (Non-Linear Model)     :   0.4168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0079
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2372
 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):  1.45E-015 Pa (1.09E-017 mm Hg)
  Log Koa (Koawin est  ): 20.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+009 
       Octanol/air (Koa) model:  1.99E+008 
   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 = 105.4896 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 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    :  103.3
      Log Koc:  2.014 

 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 = -0.051 (BCF = 0.8887)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.896E+017  hours   (3.29E+016 days)
    Half-Life from Model Lake : 8.614E+018  hours   (3.589E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00325         2.43         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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