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ChemSpider 2D Image | 6-Fluoro-2,4(1H,3H)-pyrimidinedione | C4H3FN2O2

6-Fluoro-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC4H3FN2O2
  • Average mass130.077 Da
  • Monoisotopic mass130.017853 Da
  • ChemSpider ID313302

More details:






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

2,4(1H,3H)-Pyrimidinedione, 6-fluoro- [ACD/Index Name]
591-36-6 [RN]
6-Fluor-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Fluoro-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Fluoro-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-Fluoropyrimidine-2,4(1H,3H)-dione
T6MVMVJ FF [WLN]
T6N CNJ BQ DQ FF [WLN]
[591-36-6]
2,4(1H,3H)-Pyrimidinedione, 6-fluoro- (9CI)
More...

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

NSC528881 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.523
Molar Refractivity: 25.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.84
ACD/LogD (pH 7.4): -0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.91
Polar Surface Area: 58 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 84.6±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) =  -0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-006  (Modified Grain method)
    Subcooled liquid VP: 5.1E-005 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):  2.224e+004
       log Kow used: -0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.063E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.81  (KowWin est)
  Log Kaw used:  -8.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.7616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7626
 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):  0.0068 Pa (5.1E-005 mm Hg)
  Log Koa (Koawin est  ): 7.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000441 
       Octanol/air (Koa) model:  5.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  0.000448 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8323 E-12 cm3/molecule-sec
      Half-Life =     2.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.561 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): 0.0249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.255
      Log Koc:  0.917 

 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: -0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+006  hours   (1.676E+005 days)
    Half-Life from Model Lake : 4.388E+007  hours   (1.828E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00398         46.8         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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