ChemSpider 2D Image | 2-{5-[(1,3-Dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-furyl}benzoic acid | C18H14N2O6

2-{5-[(1,3-Dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-furyl}benzoic acid

  • Molecular FormulaC18H14N2O6
  • Average mass354.314 Da
  • Monoisotopic mass354.085175 Da
  • ChemSpider ID1679152

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

2-{5-[(1,3-Dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)methyl]-2-furyl}benzoesäure [German] [ACD/IUPAC Name]
2-{5-[(1,3-Dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-furyl}benzoic acid [ACD/IUPAC Name]
2-{5-[(1,3-Dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]-2-furyl}benzoic acid
Acide 2-{5-[(1,3-diméthyl-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)méthyl]-2-furyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[5-[(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)methyl]-2-furanyl]- [ACD/Index Name]
2-(5-((1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl)furan-2-yl)benzoic acid
2-(5-[(1,3-DIMETHYL-2,4,6-TRIOXOTETRAHYDRO-5(2H)-PYRIMIDINYLIDENE)METHYL]-2-FURYL)BENZOIC ACID
2-[5-(1,3-Dimethyl-2,4,6-trioxo-tetrahydro-pyrimidin-5-ylidenemethyl)-furan-2-yl]-benzoic acid
2-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
2-{5-[(1,3-dimethyl-2,4,6-trioxo-1,3-dihydropyrimidin-5-ylidene)methyl]-2-furyl}benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02103898 [DBID]
BIM-0006526.P001 [DBID]
CBMicro_006416 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 530.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 274.4±32.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 89.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.05
    ACD/LogD (pH 7.4): -1.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 246.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-015  (Modified Grain method)
    Subcooled liquid VP: 2.63E-012 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):  142.9
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -18.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7557
   Biowin2 (Non-Linear Model)     :   0.5986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0913
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2964
 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):  3.51E-010 Pa (2.63E-012 mm Hg)
  Log Koa (Koawin est  ): 20.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+003 
       Octanol/air (Koa) model:  3.64E+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 =  81.6824 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.571 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  420
      Log Koc:  2.623 

 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: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.61E+016  hours   (3.587E+015 days)
    Half-Life from Model Lake : 9.393E+017  hours   (3.914E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       8.92e-008       2.53         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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