ChemSpider 2D Image | 4-(4-Ethoxyphenyl)-2-(4-fluorophenyl)-6-(2-hydroxyphenyl)-1,2,3,6-tetrahydropyrimidin-1-ium | C24H24FN2O2

4-(4-Ethoxyphenyl)-2-(4-fluorophenyl)-6-(2-hydroxyphenyl)-1,2,3,6-tetrahydropyrimidin-1-ium

  • Molecular FormulaC24H24FN2O2
  • Average mass391.457 Da
  • Monoisotopic mass391.181641 Da
  • ChemSpider ID2870186

  • Charge - Charge

More details:

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

4-(4-Ethoxyphenyl)-2-(4-fluorophenyl)-6-(2-hydroxyphenyl)-1,2,3,6-tetrahydropyrimidin-1-ium [ACD/IUPAC Name]
4-(4-Éthoxyphényl)-2-(4-fluorophényl)-6-(2-hydroxyphényl)-1,2,3,6-tétrahydropyrimidin-1-ium [French] [ACD/IUPAC Name]
4-(4-Ethoxyphenyl)-2-(4-fluorphenyl)-6-(2-hydroxyphenyl)-1,2,3,6-tetrahydropyrimidin-1-ium [German] [ACD/IUPAC Name]
Pyrimidinium, 4-(4-ethoxyphenyl)-2-(4-fluorophenyl)-1,2,3,6-tetrahydro-6-(2-hydroxyphenyl)- [ACD/Index Name]

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

Density:
Boiling Point: 550.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 286.6±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 236.02
ACD/KOC (pH 5.5): 1307.45
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 625.24
ACD/KOC (pH 7.4): 3463.49
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-012  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  28.29
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.866E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -12.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3070
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9765  (months      )
   Biowin4 (Primary Survey Model) :   3.5012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0290
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2433
 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):  6.39E-008 Pa (4.79E-010 mm Hg)
  Log Koa (Koawin est  ): 17.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47 
       Octanol/air (Koa) model:  4.07E+004 
   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 = 433.5475 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.763 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  9.988E+006
      Log Koc:  6.999 

 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 = 2.619 (BCF = 416.2)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.844E+011  hours   (1.601E+010 days)
    Half-Life from Model Lake : 4.193E+012  hours   (1.747E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       3.78e-005       0.458        1000       
   Water     8.06            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement