InChI=1/C29H22FN5/c30-23-15-13-21(14-16-23)27-18-28(35(32-27)25-11-5-2-6-12-25)26-20-34(24-9-3-1-4-10-24)33-29(26)22-8-7-17-31-19-22/h1-17,19-20,28H,18H2

Inherent Properties, Identifiers and References

ChemSpider ID:	3454004
Empirical Formula:	C₂₉H₂₂FN₅
Molecular Weight:	459.5169
Nominal Mass:	459 Da
Average Mass:	459.5169 Da
Monoisotopic Mass:	459.185924 Da

Systematic Name:

5-(4-fluorophenyl)-1',2-diphenyl-3'-pyridin-3-yl-3,4-dihydro-1'H,2H-3,4'-bipyrazole

SMILES:

Fc6ccc(/C5=N/N(c1ccccc1)C(c3cn(nc3c2cccnc2)c4ccccc4)C5)cc6 Copy

InChI:

InChI=1/C29H22FN5/c30-23-15-13-21(14-16-23)27-18-28(35(32-27)25-11-5-2-6-12-25)26-20-34(24-9-3-1-4-10-24)33-29(26)22-8-7-17-31-19-22/h1-17,19-20,28H,18H2 Copy

InChIKey:

UBOMDBUGZCRMRA-UHFFFAOYAL

Std. InChI:

InChI=1S/C29H22FN5/c30-23-15-13-21(14-16-23)27-18-28(35(32-27)25-11-5-2-6-12-25)26-20-34(24-9-3-1-4-10-24)33-29(26)22-8-7-17-31-19-22/h1-17,19-20,28H,18H2 Copy

Std. InChIKey:

UBOMDBUGZCRMRA-UHFFFAOYSA-N

Patents

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Predicted Properties

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

ACD/LogP:	4.59	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.58	ACD/LogD (pH 7.4):	4.59
ACD/BCF (pH 5.5):	1790.26	ACD/BCF (pH 7.4):	1803.77
ACD/KOC (pH 5.5):	7397.66	ACD/KOC (pH 7.4):	7453.48
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	46.31 Å²
Index of Refraction:	1.676	Molar Refractivity:	137.85 cm³
Molar Volume:	366.4 cm³	Polarizability:	54.64 10^-24cm³
Surface Tension:	49.7 dyne/cm	Density:	1.25 g/cm³
Flash Point:	336.8 °C	Enthalpy of Vaporization:	93.62 kJ/mol
Boiling Point:	633.3 °C at 760 mmHg	Vapour Pressure:	6.06E-16 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-014  (Modified Grain method)
    Subcooled liquid VP: 2.96E-011 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):  0.001278
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.142E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1796
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6066  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5050
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0134
 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):  3.95E-009 Pa (2.96E-011 mm Hg)
  Log Koa (Koawin est  ): 21.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  760 
       Octanol/air (Koa) model:  5.55E+008 
   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 =  95.4996 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.344 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    :  8.592E+007
      Log Koc:  7.934 

 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 = 4.764 (BCF = 5.813e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+013  hours   (4.508E+011 days)
    Half-Life from Model Lake :  1.18E+014  hours   (4.918E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       5.96e-006       2.69         1000       
   Water     0.654           4.32e+003    1000       
   Soil      53.5            8.64e+003    1000       
   Sediment  45.9            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

SimBioSys LASSO