InChI=1/C25H26N2O2/c28-24-12-10-23(11-13-24)27-18-16-26(17-19-27)15-14-25(29)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-13,28H,14-19H2

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Search term: RBKLMELMUAALHV-UHFFFAOYAE
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Inherent Properties, Identifiers and References

ChemSpider ID:	3313756
Empirical Formula:	C₂₅H₂₆N₂O₂
Molecular Weight:	386.4861
Nominal Mass:	386 Da
Average Mass:	386.4861 Da
Monoisotopic Mass:	386.199428 Da

Systematic Name:

3-[4-(4-hydroxyphenyl)piperazin-1-yl]-1-(4-phenylphenyl)propan-1-one

SMILES:

O=C(c2ccc(c1ccccc1)cc2)CCN4CCN(c3ccc(O)cc3)CC4

InChI:

InChI=1/C25H26N2O2/c28-24-12-10-23(11-13-24)27-18-16-26(17-19-27)15-14-25(29)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-13,28H,14-19H2

InChIKey:

RBKLMELMUAALHV-UHFFFAOYAE

Std. InChI:

InChI=1S/C25H26N2O2/c28-24-12-10-23(11-13-24)27-18-16-26(17-19-27)15-14-25(29)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-13,28H,14-19H2

Std. InChIKey:

RBKLMELMUAALHV-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 1.750000000000000e+002 - 1.760000000000000e+002

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

predicted physchem properties

logP: 4.286000000000001e+000

The octanol/water partition coefficient is the ratio of the solubility of a compound in octanol to its solubility in water (also known as Kow). The logarithm of this partition coefficient is called log P. See also: logP

Names and Synonyms

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

1-[1,1'-biphenyl]-4-yl-3-[4-(4-hydroxyphenyl)piperazino]-1-propanone

ACD/Labs Predicted Properties

ACD/LogP:	4.59	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.64	ACD/LogD (pH 7.4):	4.55
ACD/BCF (pH 5.5):	203.63	ACD/BCF (pH 7.4):	1641.58
ACD/KOC (pH 5.5):	839.75	ACD/KOC (pH 7.4):	6769.88
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	7	Polar Surface Area:	32.78 Å²
Index of Refraction:	1.616	Molar Refractivity:	115.42 cm³
Molar Volume:	329.9 cm³	Polarizability:	45.75 10^-24cm³
Surface Tension:	49.1 dyne/cm	Density:	1.171 g/cm³
Flash Point:	322 °C	Enthalpy of Vaporization:	93.77 kJ/mol
Boiling Point:	608.8 °C at 760 mmHg	Vapour Pressure:	2.04E-15 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-012  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  13.93
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.783E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -14.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.863
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4038
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8914  (months      )
   Biowin4 (Primary Survey Model) :   2.7365  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1408
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0753
 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):  3.03E-008 Pa (2.27E-010 mm Hg)
  Log Koa (Koawin est  ): 18.863
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.1 
       Octanol/air (Koa) model:  1.79E+006 
   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 = 250.9819 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.319E+005
      Log Koc:  5.521 

 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 = 1.556 (BCF = 35.95)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+013  hours   (1.366E+012 days)
    Half-Life from Model Lake : 3.577E+014  hours   (1.491E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       9.89e-007       1.02         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 1, 2, 6, 13, 6, 0, 18, 0, 1, 2, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.73
Other Enzymes	HIVPR, HIV protease	1hpx	0.35
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
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
Other Enzymes	InhA, enoyl ACP reductase	1p44	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
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	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
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00