ChemSpider 2D Image | 6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil | C19H26N2O3

6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil

  • Molecular FormulaC19H26N2O3
  • Average mass330.421 Da
  • Monoisotopic mass330.194336 Da
  • ChemSpider ID3339

More details:

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

149950-61-8 [RN]
2,4(1H,3H)-Pyrimidinedione, 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-(1-methylethyl)- [ACD/Index Name]
6-(3,5-Dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-(3,5-Dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-(3,5-Diméthylbenzyl)-1-(éthoxyméthyl)-5-isopropyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-isopropyluracil
6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL
6-[(3,5-Dimethylphenyl)methyl]-1-(ethoxymethyl)-5-(1-methylethyl)-2,4(1H,3H)-pyrimidinedione
6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-(1-methylethyl)uracil
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS028093 [DBID]
AIDS-028093 [DBID]
gca-186 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.538
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 517.60
ACD/KOC (pH 5.5): 3049.75
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 512.27
ACD/KOC (pH 7.4): 3018.36
Polar Surface Area: 59 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 299.2±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-012  (Modified Grain method)
    Subcooled liquid VP: 9.2E-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):  1.351
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -8.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4069
   Biowin2 (Non-Linear Model)     :   0.0329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2357  (months      )
   Biowin4 (Primary Survey Model) :   3.1557  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1681
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9254
 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):  1.23E-007 Pa (9.2E-010 mm Hg)
  Log Koa (Koawin est  ): 13.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.5 
       Octanol/air (Koa) model:  6.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1335 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2130
      Log Koc:  3.328 

 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 = 2.707 (BCF = 509.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.24E+007  hours   (1.767E+006 days)
    Half-Life from Model Lake : 4.626E+008  hours   (1.927E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.0312          1.6          1000       
   Water     11.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  9.07            1.3e+004     0          
     Persistence Time: 2e+003 hr

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