ChemSpider 2D Image | 5,5'-Difluoro-6'-hydroxy-5',6'-dihydro-2H-1,5'-bipyrimidine-2,2',4,4'(1'H,3H,3'H)-tetrone | C8H6F2N4O5

5,5'-Difluoro-6'-hydroxy-5',6'-dihydro-2H-1,5'-bipyrimidine-2,2',4,4'(1'H,3H,3'H)-tetrone

  • Molecular FormulaC8H6F2N4O5
  • Average mass276.154 Da
  • Monoisotopic mass276.030640 Da
  • ChemSpider ID336264

More details:

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

(1(2H),5'-Bipyrimidine)-2,2',4,4'(1'H,3H,3'H)-tetrone, 5,5'-difluoro-5',6'-dihydro-6'-hydroxy-
[1(2H),5'-Bipyrimidine]-2,2',4,4'(1'H,3H,3'H)-tetrone, 5,5'-difluoro-5',6'-dihydro-6'-hydroxy- [ACD/Index Name]
5,5'-Difluor-6'-hydroxy-5',6'-dihydro-2H-1,5'-bipyrimidin-2,2',4,4'(1'H,3H,3'H)-tetron [German] [ACD/IUPAC Name]
5,5'-Difluoro-6'-hydroxy-5',6'-dihydro-2H-1,5'-bipyrimidine-2,2',4,4'(1'H,3H,3'H)-tetrone [ACD/IUPAC Name]
5,5'-Difluoro-6'-hydroxy-5',6'-dihydro-2H-1,5'-bipyrimidine-2,2',4,4'(1'H,3H,3'H)-tétrone [French] [ACD/IUPAC Name]
5-Fluoro-5-(5-fluoro-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-6-hydroxydihydro-2,4(1H,3H)-pyrimidinedione
1-(5'-Fluoro-6'-hydroxy-5',6'-dihydrouracil-5'-yl)-5-fluorouracil
142237-28-3 [RN]
5-Fluoro-1-(5-fluoro-4-hydroxy-2,6-dioxohexahydropyrimidin-5-yl)pyrimidine-2,4(1H,3H)-dione
Hdfu-5-FU

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

AIDS143408 [DBID]
AIDS-143408 [DBID]
NCI60_022048 [DBID]
NSC664145 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 51.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.04
ACD/LogD (pH 7.4): -1.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.46
Polar Surface Area: 128 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 85.3±5.0 dyne/cm
Molar Volume: 143.7±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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-018  (Modified Grain method)
    Subcooled liquid VP: 2.18E-015 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):  2.648e+004
       log Kow used: -1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.801E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -21.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.1797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1727
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6005
 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):  2.91E-013 Pa (2.18E-015 mm Hg)
  Log Koa (Koawin est  ): 19.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+007 
       Octanol/air (Koa) model:  1.1E+007 
   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 =  38.2143 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.359 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): 1 (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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+020  hours   (4.294E+018 days)
    Half-Life from Model Lake : 1.124E+021  hours   (4.685E+019 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       1.12e-007       6.6          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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