ChemSpider 2D Image | 5-[(2-chlorophenyl)-(4-fluorophenyl)methyl]pyrimidin-4-ol | C17H12ClFN2O

5-[(2-chlorophenyl)-(4-fluorophenyl)methyl]pyrimidin-4-ol

  • Molecular FormulaC17H12ClFN2O
  • Average mass314.741 Da
  • Monoisotopic mass314.062225 Da
  • ChemSpider ID19973240

More details:






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

264-071-1 [EINECS]
63284-71-9 [RN]
5-(2-Chloro-4'-fluorobenzhydryl)-4-hydroxypyrimidine
5-[(2-chlorophenyl)(4-fluorophenyl)methyl]pyrimidin-4-ol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 448.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 225.1±27.3 °C
Index of Refraction: 1.628
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 162.55
ACD/KOC (pH 5.5): 1177.46
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 137.84
ACD/KOC (pH 7.4): 998.53
Polar Surface Area: 46 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 233.7±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 4.83E-007 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):  1.662
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.289E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -10.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2242
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8716  (months      )
   Biowin4 (Primary Survey Model) :   3.2129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0640
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5211
 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):  6.44E-005 Pa (4.83E-007 mm Hg)
  Log Koa (Koawin est  ): 14.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  85.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.627 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0454 E-12 cm3/molecule-sec
      Half-Life =     1.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.133E+005
      Log Koc:  5.329 

 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 = 2.710 (BCF = 512.8)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.496E+008  hours   (2.29E+007 days)
    Half-Life from Model Lake : 5.995E+009  hours   (2.498E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       2.7e-005        36.4         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.56            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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