ChemSpider 2D Image | 1-(2-HYDROXYETHOXY)METHYL-5-METHYLURACIL | C8H12N2O4

1-(2-HYDROXYETHOXY)METHYL-5-METHYLURACIL

  • Molecular FormulaC8H12N2O4
  • Average mass200.192 Da
  • Monoisotopic mass200.079712 Da
  • ChemSpider ID65295

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

1-((2-hydroxyethoxy)methyl)-5-methylpyrimidine-2,4(1H,3H)-dione
1-(2-HYDROXYETHOXY)METHYL-5-METHYLURACIL
1-[(2-Hydroxyethoxy)methyl]-5-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-[(2-Hydroxyethoxy)methyl]-5-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-[(2-Hydroxyéthoxy)méthyl]-5-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-[(2-Hydroxyethoxy)methyl]-5-methylpyrimidine-2,4(1H,3H)-dione
2,4(1H,3H)-Pyrimidinedione, 1-[(2-hydroxyethoxy)methyl]-5-methyl- [ACD/Index Name]
68724-11-8 [RN]
[68724-11-8] [RN]
1-(2-Hydroxyethoxy)methyl-5-Methyluracil (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003511 [DBID]
AIDS-003511 [DBID]

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: 1.518
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.93
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.87
Polar Surface Area: 79 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 155.8±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) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-011  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  2.747e+004
       log Kow used: -1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9601e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -12.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4636
   Biowin2 (Non-Linear Model)     :   0.1047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9081  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4340
   Biowin6 (MITI Non-Linear Model):   0.2650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6365
 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):  2.49E-007 Pa (1.87E-009 mm Hg)
  Log Koa (Koawin est  ): 11.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12 
       Octanol/air (Koa) model:  0.0891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9130 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (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: -1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.451E+011  hours   (1.021E+010 days)
    Half-Life from Model Lake : 2.674E+012  hours   (1.114E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.96e-005       3.92         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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