ChemSpider 2D Image | 2-[2-(4-Fluoro-phenyl)-6-p-tolyl-2,3,4,5-tetrahydro-pyrimidin-4-yl]-phenol | C23H21FN2O

2-[2-(4-Fluoro-phenyl)-6-p-tolyl-2,3,4,5-tetrahydro-pyrimidin-4-yl]-phenol

  • Molecular FormulaC23H21FN2O
  • Average mass360.424 Da
  • Monoisotopic mass360.163788 Da
  • ChemSpider ID2398542

More details:

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

2-[2-(4-Fluorophenyl)-6-(4-methylphenyl)-2,3,4,5-tetrahydro-4-pyrimidinyl]phenol [ACD/IUPAC Name]
2-[2-(4-Fluorophényl)-6-(4-méthylphényl)-2,3,4,5-tétrahydro-4-pyrimidinyl]phénol [French] [ACD/IUPAC Name]
2-[2-(4-Fluoro-phenyl)-6-p-tolyl-2,3,4,5-tetrahydro-pyrimidin-4-yl]-phenol
2-[2-(4-Fluorphenyl)-6-(4-methylphenyl)-2,3,4,5-tetrahydro-4-pyrimidinyl]phenol [German] [ACD/IUPAC Name]
Phenol, 2-[2-(4-fluorophenyl)-2,3,4,5-tetrahydro-6-(4-methylphenyl)-4-pyrimidinyl]- [ACD/Index Name]

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

BAS 03296154 [DBID]
EU-0066212 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 240.9±28.7 °C
Index of Refraction: 1.624
Molar Refractivity: 105.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 12.14
ACD/KOC (pH 5.5): 76.06
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 270.39
ACD/KOC (pH 7.4): 1693.68
Polar Surface Area: 45 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 297.4±7.0 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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-011  (Modified Grain method)
    Subcooled liquid VP: 4.4E-009 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):  0.05985
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.51467 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 :   1.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.685E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -9.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0903
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0017  (months      )
   Biowin4 (Primary Survey Model) :   3.3556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1050
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4767
 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):  5.87E-007 Pa (4.4E-009 mm Hg)
  Log Koa (Koawin est  ): 15.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11 
       Octanol/air (Koa) model:  1.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0736 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.183E+007
      Log Koc:  7.339 

 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 = 4.288 (BCF = 1.939e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.773E+007  hours   (3.239E+006 days)
    Half-Life from Model Lake :  8.48E+008  hours   (3.533E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.00601         1.67         1000       
   Water     1.74            1.44e+003    1000       
   Soil      40.9            2.88e+003    1000       
   Sediment  57.3            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

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