ChemSpider 2D Image | 5-(2-methoxyphenoxy)-[2,2'-bipyrimidine]-4,6-diol | C15H12N4O4

5-(2-methoxyphenoxy)-[2,2'-bipyrimidine]-4,6-diol

  • Molecular FormulaC15H12N4O4
  • Average mass312.280 Da
  • Monoisotopic mass312.085846 Da
  • ChemSpider ID10735140

More details:

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

[2,2'-Bipyrimidine]-4,6-diol, 5-(2-methoxyphenoxy)- [ACD/Index Name]
329923-15-1 [RN]
4,6-Dihydroxy-5-(o-methoxyphenoxy)-2,2'-bipyrimidine
5-(2-methoxyphenoxy)-[2,2'-bipyrimidine]-4,6-diol
6-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
6-Hydroxy-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4(1H)-one [ACD/IUPAC Name]
6-Hydroxy-5-(2-méthoxyphénoxy)-2,2'-bipyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
167833-10-5 [RN]
4,6-dihydroxy-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)pyrimidine
4,6-Dihydroxy-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 557.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.1±3.0 kJ/mol
    Flash Point: 291.1±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.17
    ACD/LogD (pH 5.5): -2.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 110 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 70.6±3.0 dyne/cm
    Molar Volume: 219.1±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-012  (Modified Grain method)
    Subcooled liquid VP: 7.6E-010 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):  557
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.968E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -19.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0943
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3599
   Biowin6 (MITI Non-Linear Model):   0.1185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6060
 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):  1.01E-007 Pa (7.6E-010 mm Hg)
  Log Koa (Koawin est  ): 20.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  1.09E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.7447 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2264
      Log Koc:  3.355 

 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 = 0.446 (BCF = 2.794)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.086E+017  hours   (2.536E+016 days)
    Half-Life from Model Lake : 6.639E+018  hours   (2.766E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       3.17e-011       1.84         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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