ChemSpider 2D Image | 1-{[2-(Trityloxy)ethoxy]methyl}-2,4(1H,3H)-pyrimidinedione | C26H24N2O4

1-{[2-(Trityloxy)ethoxy]methyl}-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC26H24N2O4
  • Average mass428.480 Da
  • Monoisotopic mass428.173615 Da
  • ChemSpider ID9925429

More details:

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

1-{[2-(Trityloxy)ethoxy]methyl}-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-{[2-(Trityloxy)ethoxy]methyl}-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-{[2-(Trityloxy)éthoxy]méthyl}-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-{[2-(trityloxy)ethoxy]methyl}pyrimidine-2,4(1H,3H)-dione
2,4(1H,3H)-Pyrimidinedione, 1-[[2-(triphenylmethoxy)ethoxy]methyl]- [ACD/Index Name]
1-[2-(trityloxy)ethoxymethyl]uracil
CHEMBL424704

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: 1.601
Molar Refractivity: 120.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1488.86
ACD/KOC (pH 5.5): 6496.95
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1472.52
ACD/KOC (pH 7.4): 6425.64
Polar Surface Area: 68 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 350.9±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-016  (Modified Grain method)
    Subcooled liquid VP: 6.66E-013 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):  1.016
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.590E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -13.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0492
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0888  (months      )
   Biowin4 (Primary Survey Model) :   3.0713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2082
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8586
 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):  8.88E-011 Pa (6.66E-013 mm Hg)
  Log Koa (Koawin est  ): 17.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38E+004 
       Octanol/air (Koa) model:  1.22E+005 
   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 =  59.0302 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.44E+004
      Log Koc:  4.387 

 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 = 2.277 (BCF = 189.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.33E+012  hours   (1.387E+011 days)
    Half-Life from Model Lake : 3.632E+013  hours   (1.513E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.00476         4.23         1000       
   Water     8.86            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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