ChemSpider 2D Image | compound 1 [PMID: 17935984] | C20H19FN2O6

compound 1 [PMID: 17935984]

  • Molecular FormulaC20H19FN2O6
  • Average mass402.373 Da
  • Monoisotopic mass402.122711 Da
  • ChemSpider ID571275

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]- [ACD/Index Name]
5-(2-Ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(2-Éthoxyéthyl)-5-[4-(4-fluorophénoxy)phénoxy]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-(2-Ethoxyethyl)-5-[4-(4-fluorphenoxy)phenoxy]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
compound 1 [PMID: 17935984]
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]barbituric acid
5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]pyrimidine-2,4,6(1H,3H,5H)-trione
9950446 [Beilstein]
CHEMBL222002

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

CHEBI:33201 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.553
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.62
ACD/KOC (pH 5.5): 434.75
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 8.31
ACD/KOC (pH 7.4): 104.35
Polar Surface Area: 103 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 307.7±3.0 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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-017  (Modified Grain method)
    Subcooled liquid VP: 9.21E-014 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):  4.213
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.251E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -15.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5215
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5660  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2064
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1644
 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):  1.23E-011 Pa (9.21E-014 mm Hg)
  Log Koa (Koawin est  ): 19.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E+005 
       Octanol/air (Koa) model:  5.15E+006 
   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 =  47.1731 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  855.6
      Log Koc:  2.932 

 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 = 1.867 (BCF = 73.57)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.717E+014  hours   (1.965E+013 days)
    Half-Life from Model Lake : 5.145E+015  hours   (2.144E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.000109        5.44         1000       
   Water     5.29            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.359           3.89e+004    0          
     Persistence Time: 7.28e+003 hr

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