ChemSpider 2D Image | SNC 162 | C27H37N3O

SNC 162

  • Molecular FormulaC27H37N3O
  • Average mass419.602 Da
  • Monoisotopic mass419.293671 Da
  • ChemSpider ID5037137

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

178803-51-5 [RN]
4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enyl-1-piperazinyl]-phenylmethyl]-N,N-diethylbenzamide
4-[(S)-[(2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl](phenyl)methyl]-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
4-[(S)-[(2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl](phenyl)methyl]-N,N-diethylbenzamide [ACD/IUPAC Name]
4-[(S)-[(2S,5R)-4-Allyl-2,5-diméthyl-1-pipérazinyl](phényl)méthyl]-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
4-{[(2S,5R)-2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](phenyl)methyl}-N,N-diethylbenzamide
Benzamide, 4-[(S)-[(2S,5R)-2,5-dimethyl-4-(2-propen-1-yl)-1-piperazinyl]phenylmethyl]-N,N-diethyl- [ACD/Index Name]
SNC 162
[178803-51-5] [RN]
4-[(4-Allyl-2,5-dimethyl-piperazin-1-yl)-phenyl-methyl]-N,N-diethyl-benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025203-01 [DBID]
Tocris-1529 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1529
      Delta Opioid Receptors Tocris Bioscience 1529
      Opioid Receptors Tocris Bioscience 1529
      Potent and selective non-peptide ?-opioid receptor agonist (Ki = 0.63 nM). Displays > 8000-fold selectivity over ?-opioid receptors and is centrally active following systemic administration in vivo. Tocris Bioscience 1529
      Potent and selective non-peptide delta-opioid receptor agonist (Ki = 0.63 nM). Displays > 8000-fold selectivity over mu-opioid receptors and is centrally active following systemic administration in vivo. Tocris Bioscience 1529
      Potent, selective non-peptide ? agonist Tocris Bioscience 1529
      Potent, selective non-peptide delta agonist Tocris Bioscience 1529

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

Density: 1.0±0.1 g/cm3
Boiling Point: 536.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 202.4±22.5 °C
Index of Refraction: 1.549
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 6.56
ACD/KOC (pH 5.5): 41.28
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 226.07
ACD/KOC (pH 7.4): 1423.34
Polar Surface Area: 27 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 408.2±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-011  (Modified Grain method)
    Subcooled liquid VP: 7.82E-009 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):  0.4336
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.640E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -13.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4755
   Biowin2 (Non-Linear Model)     :   0.0519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7301  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2822
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1111
 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):  1.04E-006 Pa (7.82E-009 mm Hg)
  Log Koa (Koawin est  ): 18.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88 
       Octanol/air (Koa) model:  2.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.9504 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.217 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
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.525E+006
      Log Koc:  6.402 

 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 = 2.660 (BCF = 457.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+012  hours   (8.956E+010 days)
    Half-Life from Model Lake : 2.345E+013  hours   (9.77E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.51e-007       0.873        1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.01            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

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