ChemSpider 2D Image | Z-160 | C32H32N2O

Z-160

  • Molecular FormulaC32H32N2O
  • Average mass460.609 Da
  • Monoisotopic mass460.251465 Da
  • ChemSpider ID4168662

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[4-(Diphenylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(Diphenylmethyl)-1-piperazinyl]-3,3-diphenyl-1-propanone [ACD/IUPAC Name]
1-[4-(Diphénylméthyl)-1-pipérazinyl]-3,3-diphényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-(diphenylmethyl)-1-piperazinyl]-3,3-diphenyl- [ACD/Index Name]
41332-24-5 [RN]
NP-118809
Z-160
[41332-24-5]
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one
1-(4-Benzhydryl-piperazin-1-yl)-3,3-diphenyl-propan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TX3R141LEP [DBID]
UNII:TX3R141LEP [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Calcium Channel MedChem Express HY-14462
      Membrane Transporter/Ion Channel MedChem Express HY-14462
      Membrane Transporter/Ion Channel; MedChem Express HY-14462
      NP-118809(39-1B4) is a potent N-type calcium channel blockers(IC50= 0.11 uM) ; good selectivity over L-type calcium channels. MedChem Express
      NP-118809(39-1B4) is a potent N-type calcium channel blockers(IC50= 0.11 uM) ; good selectivity over L-type calcium channels.; IC50 Value: 0.11 uM (for N-type Calcium channel) [1]; Target: N-type calcium channel; in vitro: NP-118809, exhibited increased N-type channel blockade (IC50=0.11 uM) and was 111-fold more selective for N-type channels (L-type calcium channel IC50=12.2 uM) [1]. MedChem Express HY-14462
      NP-118809(39-1B4) is a potent N-type calcium channel blockers(IC50= 0.11 uM) ; good selectivity over L-type calcium channels.;IC50 Value: 0.11 uM (for N-type Calcium channel) [1];Target: N-type calcium channel;In vitro: NP-118809, exhibited increased N-type channel blockade (IC50=0.11 uM) and was 111-fold more selective for N-type channels (L-type calcium channel IC50=12.2 uM) [1]. In the N,4-dibenzhydryl-piperazine-1-carboxamide series (21-27), non-substituted derivative (21) showed a similar inhibitory activity for N-type calcium channels (est. IC50=0.15 uM) as that of parent compound, NP-118809 (est. IC50=0.11 uM). 1-[Phenyl(pyridin-4-yl)methyl]piperazine (42), with no substituent on the nitrogen showed good N-type blocking activity (est. IC50=0.06 uM) while the N-methylated analog (43) was an order of magnitude less potent (est. IC50=0.69 uM) [2].;In vivo: NP-118809, i.v. at 2 mg/kg or p.o. at 10 mg/kg in rats, showed acceptable absorption (Tmax=2.3 hr) and half-life (2.1 hr) MedChem Express HY-14462

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 251.4±23.9 °C
Index of Refraction: 1.622
Molar Refractivity: 141.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 13879.89
ACD/KOC (pH 5.5): 28304.79
ACD/LogD (pH 7.4): 6.00
ACD/BCF (pH 7.4): 21494.12
ACD/KOC (pH 7.4): 43832.25
Polar Surface Area: 24 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 403.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.0154
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -13.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1002
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8854  (months      )
   Biowin4 (Primary Survey Model) :   3.0516  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3432
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3449
 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):  1.36E-008 Pa (1.02E-010 mm Hg)
  Log Koa (Koawin est  ): 19.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  221 
       Octanol/air (Koa) model:  3.92E+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 = 156.7617 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 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    :  2.432E+008
      Log Koc:  8.386 

 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 = 3.735 (BCF = 5428)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+012  hours   (5.936E+010 days)
    Half-Life from Model Lake : 1.554E+013  hours   (6.476E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       3.81e-005       1.64         1000       
   Water     3.08            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.79e+003 hr




                    

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