ChemSpider 2D Image | 7IA9OUC93E | C5H3FN2O4

7IA9OUC93E

  • Molecular FormulaC5H3FN2O4
  • Average mass174.087 Da
  • Monoisotopic mass174.007690 Da
  • ChemSpider ID62912

More details:



Featured data source



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

211-876-0 [EINECS]
4-Pyrimidinecarboxylic acid, 5-fluoro-1,2,3,6-tetrahydro-2,6-dioxo- [ACD/Index Name]
5-Fluor-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
5-Fluoro orotic acid
5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
5-Fluoro-6-carboxyuracil
5-Fluoroorotic acid
703-95-7 [RN]
7IA9OUC93E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-26398 [DBID]
CCRIS 4693 [DBID]
ENT 26398 [DBID]
ENT-26398 [DBID]
MFCD00150658 [DBID]
NSC 31712 [DBID]
NSC143130 [DBID]
NSC31712 [DBID]
WR 152520 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23311]
    • Safety:

      20/21/22 Novochemy [NC-23311]
      20/21/36/37/39 Novochemy [NC-23311]
      22-36/37/38 Alfa Aesar B21290
      26-36/37 Alfa Aesar B21290
      GHS07 Biosynth F-6300
      GHS07; GHS09 Novochemy [NC-23311]
      H302; H315; H319; H335 Biosynth F-6300
      H332; H403 Novochemy [NC-23311]
      Harmful/Irritant/Store at -20?C SynQuest 4H53-3-25
      IRRITANT Matrix Scientific 090681
      P261; P280; P301+P312; P305+P351+P338; P332+P313; P337+P313 Biosynth F-6300
      P309+P311; P211; P242 Novochemy [NC-23311]
      R52/53 Novochemy [NC-23311]
      TBC SynQuest 4H53-3-25
      Warning Biosynth F-6300
      Warning Novochemy [NC-23311]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B21290
    • Bio Activity:

      Biochemicals and Molecular Biology Tocris Bioscience 5501
      Reagent for selection of Orotidine-5'-phosphate decarboxylase mutants of Saccharomyces cerevisiae. Tocris Bioscience 5501
      Reagents Tocris Bioscience 5501
      Selection reagent for OMP decarboxylase mutants Tocris Bioscience 5501
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.580
Molar Refractivity: 31.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -4.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 71.8±5.0 dyne/cm
Molar Volume: 95.8±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.27E-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):  3236
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.220E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -12.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7374
   Biowin2 (Non-Linear Model)     :   0.7649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1791  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3928
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0229
 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):  7.03E-005 Pa (5.27E-007 mm Hg)
  Log Koa (Koawin est  ): 12.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0427 
       Octanol/air (Koa) model:  0.337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.607 
       Mackay model           :  0.774 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2179 E-12 cm3/molecule-sec
      Half-Life =     2.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.431 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): 0.69 (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: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.984E+010  hours   (2.077E+009 days)
    Half-Life from Model Lake : 5.437E+011  hours   (2.265E+010 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       1.13e-006       52.7         1000       
   Water     38.5            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 582 hr




                    

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