InChI=1/C23H15FN6/c24-18-11-13-19(14-12-18)30-23(27-28-29-30)20-15-25-22(17-9-5-2-6-10-17)26-21(20)16-7-3-1-4-8-16/h1-15H

Inherent Properties, Identifiers and References

ChemSpider ID:	2080604
Empirical Formula:	C₂₃H₁₅FN₆
Molecular Weight:	394.4038
Nominal Mass:	394 Da
Average Mass:	394.4038 Da
Monoisotopic Mass:	394.134223 Da

Systematic Name:

5-[1-(4-fluorophenyl)-1H-tetrazol-5-yl]-2,4-diphenylpyrimidine

SMILES:

Fc5ccc(n1nnnc1c3cnc(nc3c2ccccc2)c4ccccc4)cc5 Copy

InChI:

InChI=1/C23H15FN6/c24-18-11-13-19(14-12-18)30-23(27-28-29-30)20-15-25-22(17-9-5-2-6-10-17)26-21(20)16-7-3-1-4-8-16/h1-15H Copy

InChIKey:

NMABFGCODIVAJU-UHFFFAOYAF

Std. InChI:

InChI=1S/C23H15FN6/c24-18-11-13-19(14-12-18)30-23(27-28-29-30)20-15-25-22(17-9-5-2-6-10-17)26-21(20)16-7-3-1-4-8-16/h1-15H Copy

Std. InChIKey:

NMABFGCODIVAJU-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	4.95	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	69.38 Å²
Index of Refraction:	1.7	Molar Refractivity:	114.89 cm³
Molar Volume:	297.2 cm³	Polarizability:	45.54 10^-24cm³
Surface Tension:	52.8 dyne/cm	Density:	1.32 g/cm³
Flash Point:	277.7 °C	Enthalpy of Vaporization:	81.2 kJ/mol
Boiling Point:	535.5 °C at 760 mmHg	Vapour Pressure:	1.53E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  2.677
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.732E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -13.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0060
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9646  (months      )
   Biowin4 (Primary Survey Model) :   3.3019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3206
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1590
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 17.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  5.13E+004 
   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 =   8.8972 E-12 cm3/molecule-sec
      Half-Life =     1.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.342E+007
      Log Koc:  7.524 

 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 = 2.089 (BCF = 122.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.383E+012  hours   (9.928E+010 days)
    Half-Life from Model Lake : 2.599E+013  hours   (1.083E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.3e-005        28.8         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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