ChemSpider 2D Image | 2,3,4,5,6-Pentafluoro-N-(2-oxo-2,3-dihydro-4-pyrimidinyl)benzamide | C11H4F5N3O2

2,3,4,5,6-Pentafluoro-N-(2-oxo-2,3-dihydro-4-pyrimidinyl)benzamide

  • Molecular FormulaC11H4F5N3O2
  • Average mass305.160 Da
  • Monoisotopic mass305.022369 Da
  • ChemSpider ID129511

More details:






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

2,3,4,5,6-Pentafluor-N-(2-oxo-2,3-dihydro-4-pyrimidinyl)benzamid [German] [ACD/IUPAC Name]
2,3,4,5,6-Pentafluoro-N-(2-oxo-2,3-dihydro-4-pyrimidinyl)benzamide [ACD/IUPAC Name]
2,3,4,5,6-Pentafluoro-N-(2-oxo-2,3-dihydro-4-pyrimidinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, N-(2,3-dihydro-2-oxo-4-pyrimidinyl)-2,3,4,5,6-pentafluoro- [ACD/Index Name]
94720-19-1 [RN]
Benzamide, N-(1,2-dihydro-2-oxo-4-pyrimidinyl)-2,3,4,5,6-pentafluoro-
pentafluorobenzoylcytosine

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 58.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.48
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.10
Polar Surface Area: 71 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 175.9±7.0 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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-008  (Modified Grain method)
    Subcooled liquid VP: 8.53E-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):  779.7
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5302e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.424E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -8.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.2375
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0364
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2341
 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):  0.000114 Pa (8.53E-007 mm Hg)
  Log Koa (Koawin est  ): 10.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  0.00318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.488 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  0.203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1220 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.199 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): 0.583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.505E+004
      Log Koc:  4.399 

 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 = 0.352 (BCF = 2.25)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.314E+007  hours   (9.642E+005 days)
    Half-Life from Model Lake : 2.524E+008  hours   (1.052E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000713        5.06         1000       
   Water     40.5            4.32e+003    1000       
   Soil      59.4            8.64e+003    1000       
   Sediment  0.0991          3.89e+004    0          
     Persistence Time: 1.93e+003 hr




                    

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