ChemSpider 2D Image | 4-[(R)-[(2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide | C27H37N3O2

4-[(R)-[(2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

  • Molecular FormulaC27H37N3O2
  • Average mass435.602 Da
  • Monoisotopic mass435.288574 Da
  • ChemSpider ID106357

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

150428-54-9 [RN]
155836-52-5 [RN]
4-[(R)-[(2S,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
4-[(R)-[(2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
4-[(R)-[(2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide [ACD/IUPAC Name]
4-[(R)-[(2S,5R)-4-Allyl-2,5-diméthyl-1-pipérazinyl](3-hydroxyphényl)méthyl]-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
4-[(R)-[(2S,5R)-4-Allyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
Benzamide, 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-propen-1-yl)-1-piperazinyl](3-hydroxyphenyl)methyl]-N,N-diethyl- [ACD/Index Name]
rel-4-[(R)-[(2S,5R)-2,5-Dimethyl-4-(2-propen-1-yl)-1-piperazinyl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
(+)-BW373U86
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025250-01 [DBID]
Tocris-1663 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from GlaxoSmithKline Tocris Bioscience 1663

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1663
      Delta Opioid Receptors Tocris Bioscience 1663
      Opioid Receptors Tocris Bioscience 1663
      Potent, selective non-peptide ? agonist Tocris Bioscience 1663
      Potent, selective non-peptide ?-opioid receptor agonist. Ki values are 1.8, 15 and 34 nM for ?, ? and ? receptors respectively. Centrally active following systemic administration in vivo. Tocris Bioscience 1663
      Potent, selective non-peptide delta agonist Tocris Bioscience 1663
      Potent, selective non-peptide delta-opioid receptor agonist. Ki values are 1.8, 15 and 34 nM for delta, mu and kappa receptors respectively. Centrally active following systemic administration in vivo. Tocris Bioscience 1663

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 579.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 304.3±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 20.22
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 83.18
ACD/KOC (pH 7.4): 694.80
Polar Surface Area: 47 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 406.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-013  (Modified Grain method)
    Subcooled liquid VP: 9.81E-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):  3.365
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.695 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 :   5.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.159E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -17.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4556
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7291  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2738
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1531
 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):  1.31E-008 Pa (9.81E-011 mm Hg)
  Log Koa (Koawin est  ): 21.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  229 
       Octanol/air (Koa) model:  7.83E+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 = 357.5323 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.540 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  4.09E+006
      Log Koc:  6.612 

 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 = 2.291 (BCF = 195.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+016  hours   (8.763E+014 days)
    Half-Life from Model Lake : 2.294E+017  hours   (9.56E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.42e-009       0.696        1000       
   Water     4.18            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.3             3.89e+004    0          
     Persistence Time: 8.01e+003 hr

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