InChI=1/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H

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Inherent Properties, Identifiers and References

ChemSpider ID:	2287
Empirical Formula:	C₂₂H₁₈N₂
Molecular Weight:	310.3917
Nominal Mass:	310 Da
Average Mass:	310.3917 Da
Monoisotopic Mass:	310.146999 Da

Systematic Name:

1-[phenyl-(4-phenylphenyl)methyl]imidazole

SMILES:

n1ccn(c1)C(c3ccc(c2ccccc2)cc3)c4ccccc4

InChI:

InChI=1/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H

InChIKey:

OCAPBUJLXMYKEJ-UHFFFAOYAD

Std. InChI:

InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H

Std. InChIKey:

OCAPBUJLXMYKEJ-UHFFFAOYSA-N

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Wikipedia Article(s)

Bifonazole is an imidazole antifungal drug. Bifonazole is marketed by Bayer under the trade mark CANESPOR in ointment form. Read more... or Edit at Wikipedia...

Associated Data Sources and Commercial Suppliers

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Supplemental Information

User Data

miscellaneous

Source: synthetic

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(±)-1-(p,a-Diphenylbenzyl)imidazole

(±)-Bifonazole

1-([1,1'-Biphenyl]-4-ylphenylmethyl)-1H-imidazole

1-[4-Biphenylyl(phenyl)methyl]-1H-imidazole

1-[Biphenyl-4-yl(phenyl)methyl]-1H-imidazol

1-[Biphenyl-4-yl(phenyl)methyl]-1H-imidazole

1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE

1H-imidazole, 1-([1,1'-biphenyl]-4-ylphenylmethyl)-

262-336-6 [EINECS/ELINCS]

Azolmen

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

LogP:	ACD/LogP: 4.84 XLogP: 5.50 ALOGPS: 4.92	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.77	ACD/LogD (pH 7.4):	4.78
ACD/BCF (pH 5.5):	237.91	ACD/BCF (pH 7.4):	2461.49
ACD/KOC (pH 5.5):	866.9	ACD/KOC (pH 7.4):	8969.34
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	17.82 Å²
Index of Refraction:	1.616	Molar Refractivity:	100.75 cm³
Molar Volume:	288.1 cm³	Polarizability:	39.94 10^-24cm³
Surface Tension:	43.1 dyne/cm	Density:	1.07 g/cm³
Flash Point:	251.2 °C	Enthalpy of Vaporization:	72.97 kJ/mol
Boiling Point:	491.7 °C at 760 mmHg	Vapour Pressure:	2.46E-09 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.71
    Log Kow (Exper. database match) =  4.77
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-008 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):  0.9008
       log Kow used: 4.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.643E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (exp database)
  Log Kaw used:  -5.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8560
   Biowin2 (Non-Linear Model)     :   0.9002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0814
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3168
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 10.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  0.00881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0295 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.868E+005
      Log Koc:  5.994 

 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 = 2.973 (BCF = 939.5)
       log Kow used: 4.77 (expkow database)

 Volatilization from Water:
    Henry LC:  4.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.573E+004  hours   (1072 days)
    Half-Life from Model Lake : 2.808E+005  hours   (1.17E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.133           5.13         1000       
   Water     12.4            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  17.2            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 2, 0, 0, 1, 0, 0, 0, 0, 1, 15, 0, 0, 23, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.72
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.71
Other Enzymes	HIVPR, HIV protease	1hpx	0.11
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.04
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00