ChemSpider 2D Image | 1-ethoxymethyl-5-ethyl-6-(3,5-dimethylbenzyl)uracil | C18H24N2O3

1-ethoxymethyl-5-ethyl-6-(3,5-dimethylbenzyl)uracil

  • Molecular FormulaC18H24N2O3
  • Average mass316.395 Da
  • Monoisotopic mass316.178680 Da
  • ChemSpider ID399126

More details:

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

1-ethoxymethyl-5-ethyl-6-(3,5-dimethylbenzyl)uracil
2,4(1H,3H)-Pyrimidinedione, 6-((3,5-dimethylphenyl)methyl)-1-(ethoxymethyl)-5-ethyl-
2,4(1H,3H)-Pyrimidinedione, 6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-ethyl- [ACD/Index Name]
5-Ethyl-1-ethoxymethyl-6-(3,5-dimethylbenzyl)uracil
6-(3,5-Dimethylbenzyl)-1-(ethoxymethyl)-5-ethyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-(3,5-Dimethylbenzyl)-1-(ethoxymethyl)-5-ethyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-(3,5-Diméthylbenzyl)-1-(éthoxyméthyl)-5-éthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-(3,5-dimethylbenzyl)-1-(ethoxymethyl)-5-ethylpyrimidine-2,4(1H,3H)-dione
136160-30-0 [RN]
6-((3,5-DIMETHYLPHENYL)METHYL)-1-(ETHOXYMETHYL)-5-ETHYLURACIL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002919 [DBID]
AIDS-002919 [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: 89.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.25
ACD/KOC (pH 5.5): 1702.56
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.21
ACD/KOC (pH 7.4): 1687.41
Polar Surface Area: 59 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 284.7±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  3.721
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.881E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4136
   Biowin2 (Non-Linear Model)     :   0.0398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1759  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0267
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6540
 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):  1.61E-007 Pa (1.21E-009 mm Hg)
  Log Koa (Koawin est  ): 13.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.6 
       Octanol/air (Koa) model:  3.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.9602 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.427 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    :  1349
      Log Koc:  3.130 

 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 = 2.386 (BCF = 243)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.51E+007  hours   (2.296E+006 days)
    Half-Life from Model Lake : 6.011E+008  hours   (2.505E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0446          1.61         1000       
   Water     14.9            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  3.6             8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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