ChemSpider 2D Image | {4-[(1,3-Dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]phenoxy}acetic acid | C15H14N2O6

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

  • Molecular FormulaC15H14N2O6
  • Average mass318.281 Da
  • Monoisotopic mass318.085175 Da
  • ChemSpider ID3737432

More details:

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

{4-[(1,3-Dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden)methyl]phenoxy}essigsäure [German] [ACD/IUPAC Name]
{4-[(1,3-Dimethyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]phenoxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[4-[(tetrahydro-1,3-dimethyl-2,4,6-trioxo-5(2H)-pyrimidinylidene)methyl]phenoxy]- [ACD/Index Name]
Acide {4-[(1,3-diméthyl-2,4,6-trioxotétrahydro-5(2H)-pyrimidinylidène)méthyl]phénoxy}acétique [French] [ACD/IUPAC Name]
[4-(1,3-Dimethyl-2,4,6-trioxo-tetrahydro-pyrimidin-5-ylidenemethyl)-phenoxy]-acetic acid
{4-[(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenoxy}acetic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 267.0±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 78.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): -2.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 221.0±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-013  (Modified Grain method)
    Subcooled liquid VP: 7.09E-011 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):  3258
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2301.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -17.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8006
   Biowin2 (Non-Linear Model)     :   0.7991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8023  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2309
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6125
 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):  9.45E-009 Pa (7.09E-011 mm Hg)
  Log Koa (Koawin est  ): 18.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  317 
       Octanol/air (Koa) model:  8.22E+005 
   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 =  38.7707 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.311 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
   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    :  15.23
      Log Koc:  1.183 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.033E+016  hours   (1.68E+015 days)
    Half-Life from Model Lake :   4.4E+017  hours   (1.833E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.33e-008       4.4          1000       
   Water     37.2            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 591 hr

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