ChemSpider 2D Image | TCMDC-123851 | C22H16N2O2

TCMDC-123851

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID17751275

More details:

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

4,4'-(2-Phenyl-4,6-pyrimidindiyl)diphenol [German] [ACD/IUPAC Name]
4,4'-(2-Phenyl-4,6-pyrimidinediyl)diphenol [ACD/IUPAC Name]
4,4'-(2-Phényl-4,6-pyrimidinediyl)diphénol [French] [ACD/IUPAC Name]
4,4'-(2-Phenylpyrimidine-4,6-diyl)diphenol
Phenol, 4,4'-(2-phenyl-4,6-pyrimidinediyl)bis- [ACD/Index Name]
TCMDC-123851
4-[4-(4-hydroxyphenyl)-2-phenyl-1H-pyrimidin-6-ylidene]cyclohexa-2,5-dien-1-one
4-[6-(4-HYDROXYPHENYL)-2-PHENYLPYRIMIDIN-4-YL]PHENOL
MFCD01159459
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.782622002 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 248.0±28.7 °C
Index of Refraction: 1.667
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 533.48
ACD/KOC (pH 5.5): 3112.40
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 388.34
ACD/KOC (pH 7.4): 2265.59
Polar Surface Area: 66 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 268.6±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-014  (Modified Grain method)
    Subcooled liquid VP: 8.57E-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):  6.051
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-017  atm-m3/mole
   Group Method:   5.11E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.887E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -15.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9452
   Biowin2 (Non-Linear Model)     :   0.8571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0570
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1203
 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):  1.14E-009 Pa (8.57E-012 mm Hg)
  Log Koa (Koawin est  ): 19.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+003 
       Octanol/air (Koa) model:  7.82E+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 =  52.4911 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.536E+006
      Log Koc:  6.404 

 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 = 2.589 (BCF = 388.4)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.554E+013  hours   (3.147E+012 days)
    Half-Life from Model Lake :  8.24E+014  hours   (3.434E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       1.69e-005       4.89         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement