InChI=1/C18H15N/c1-14-12-13-17(15-8-4-2-5-9-15)19-18(14)16-10-6-3-7-11-16/h2-13H,1H3

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Search term: CZJKYAPZMSCBHB-UHFFFAOYAS
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Inherent Properties, Identifiers and References

ChemSpider ID:	107108
Empirical Formula:	C₁₈H₁₅N
Molecular Weight:	245.3184
Nominal Mass:	245 Da
Average Mass:	245.3184 Da
Monoisotopic Mass:	245.120449 Da

Systematic Name:

3-methyl-2,6-diphenyl-pyridine

SMILES:

n1c(ccc(c1c2ccccc2)C)c3ccccc3

InChI:

InChI=1/C18H15N/c1-14-12-13-17(15-8-4-2-5-9-15)19-18(14)16-10-6-3-7-11-16/h2-13H,1H3

InChIKey:

CZJKYAPZMSCBHB-UHFFFAOYAS

Std. InChI:

InChI=1S/C18H15N/c1-14-12-13-17(15-8-4-2-5-9-15)19-18(14)16-10-6-3-7-11-16/h2-13H,1H3

Std. InChIKey:

CZJKYAPZMSCBHB-UHFFFAOYSA-N

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Names and Synonyms

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

249-054-9 [EINECS/ELINCS]

3-Methyl-2,6-diphenylpyridine

3-Picoline, 2,6-diphenyl-

pyridine, 3-methyl-2,6-diphenyl-

28489-52-3 [RN]

ACD/Labs Predicted Properties

ACD/LogP:	5.28	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.26	ACD/LogD (pH 7.4):	5.28
ACD/BCF (pH 5.5):	5824.81	ACD/BCF (pH 7.4):	6062.24
ACD/KOC (pH 5.5):	17052.39	ACD/KOC (pH 7.4):	17747.45
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	12.89 Å²
Index of Refraction:	1.598	Molar Refractivity:	78.35 cm³
Molar Volume:	229.5 cm³	Polarizability:	31.06 10^-24cm³
Surface Tension:	42.4 dyne/cm	Density:	1.068 g/cm³
Flash Point:	161.8 °C	Enthalpy of Vaporization:	59.76 kJ/mol
Boiling Point:	374.6 °C at 760 mmHg	Vapour Pressure:	1.78E-05 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-007  (Modified Grain method)
    Subcooled liquid VP: 8.31E-006 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):  1.708
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-008  atm-m3/mole
   Group Method:   4.06E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.544E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -5.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7870
   Biowin2 (Non-Linear Model)     :   0.8872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0889
   Biowin6 (MITI Non-Linear Model):   0.0367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3966
 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):  0.00111 Pa (8.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.00993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0891 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.443 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2796 E-12 cm3/molecule-sec
      Half-Life =     1.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.502 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.787E+004
      Log Koc:  4.891 

 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 = 3.057 (BCF = 1141)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.259E+004  hours   (941.2 days)
    Half-Life from Model Lake : 2.466E+005  hours   (1.027E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.193           31           1000       
   Water     9.72            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  17.1            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 3, 12, 0, 0, 18, 0, 0, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.71
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.70
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.16
Other Enzymes	HIVPR, HIV protease	1hpx	0.14
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.12
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.02
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
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
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	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
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00