ChemSpider 2D Image | 3-{[(6-Chlorohexyl)oxy]methyl}-5-fluoro-2,4(1H,3H)-pyrimidinedione | C11H16ClFN2O3

3-{[(6-Chlorohexyl)oxy]methyl}-5-fluoro-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC11H16ClFN2O3
  • Average mass278.708 Da
  • Monoisotopic mass278.083344 Da
  • ChemSpider ID112448

More details:






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

2,4(1H,3H)-Pyrimidinedione, 3-[[(6-chlorohexyl)oxy]methyl]-5-fluoro- [ACD/Index Name]
3-{[(6-Chlorhexyl)oxy]methyl}-5-fluor-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
3-{[(6-Chlorohexyl)oxy]methyl}-5-fluoro-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
3-{[(6-Chlorohexyl)oxy]méthyl}-5-fluoro-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
139593-09-2 [RN]
2,4(1H,3H)-Pyrimidinedione, 3-(((6-chlorohexyl)oxy)methyl)-5-fluoro-
Chom-5-FU

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.514
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.74
ACD/KOC (pH 5.5): 215.12
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.02
ACD/KOC (pH 7.4): 202.93
Polar Surface Area: 59 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 44.5±5.0 dyne/cm
Molar Volume: 216.1±5.0 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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-009  (Modified Grain method)
    Subcooled liquid VP: 2.93E-007 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):  394.8
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.626E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1561
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4014  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2550
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6726
 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):  3.91E-005 Pa (2.93E-007 mm Hg)
  Log Koa (Koawin est  ): 10.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0768 
       Octanol/air (Koa) model:  0.00376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.735 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8965 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.924 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.56
      Log Koc:  1.911 

 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 = 0.757 (BCF = 5.713)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.883E+006  hours   (3.284E+005 days)
    Half-Life from Model Lake : 8.599E+007  hours   (3.583E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.00592         5.76         1000       
   Water     25.2            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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