ChemSpider 2D Image | SNC80 | C28H39N3O2

SNC80

  • Molecular FormulaC28H39N3O2
  • Average mass449.628 Da
  • Monoisotopic mass449.304230 Da
  • ChemSpider ID110453
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(+)-4-[(αR)-α-((2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl]-N,N-diethylbenzamide
4-[(R)-[(2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamid [German] [ACD/IUPAC Name]
4-[(R)-[(2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide [ACD/IUPAC Name]
4-[(R)-[(2S,5R)-4-Allyl-2,5-diméthyl-1-pipérazinyl](3-méthoxyphényl)méthyl]-N,N-diéthylbenzamide [French] [ACD/IUPAC Name]
4-[(R)-[(2S,5R)-4-Allyl-2,5-dimethylpiperazin-1-yl](3-methoxyphenyl)methyl]-N,N-diethylbenzamide
Benzamide, 4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-propen-1-yl)-1-piperazinyl](3-methoxyphenyl)methyl]-N,N-diethyl- [ACD/Index Name]
SNC80
(+)-4-[(??r)-??-((2s,5r)-4-allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl]-N,N-diethylbenzamide
(+)-4-[(aR)-a-((2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl]-N,N-diethylbenzamide
(+)-4-[(αR)-α-((2S,5R)-4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl]-N,N-diethylbenzamide
More...

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

NCGC00024777-01 [DBID]
NCI60_038183 [DBID]
NSC707484 [DBID]
SNC 80 [DBID]
Snc-80 [DBID]
Tocris-0764 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble in 0.1N HCl(aq) Axon Medchem 1412
      Soluble to 100 mM in 1eq. HCl and to 20 mM in DMSO Tocris Bioscience 0764
      Soluble to 100 mM in 1eq. HCl with gentle warming and to 20 mM in DMSO Tocris Bioscience 0764, 764
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1412
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1412
      no pictogram Axon Medchem 1412
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1412
      Warning Axon Medchem 1412
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 764
      A highly selective and potent non-peptide ?-opioid agonist, 2000-fold selective over ?-opioid receptors. Tocris Bioscience 0764, 764
      A highly selective and potent non-peptide delta-opioid agonist, 2000-fold selective over mu-opioid receptors. Tocris Bioscience 764
      Delta Opioid Receptors Tocris Bioscience 764
      Highly selective non-peptide ? agonist Tocris Bioscience 0764, 764
      Highly selective non-peptide delta agonist Tocris Bioscience 764
      Opioid Receptors Tocris Bioscience 764

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

Density: 1.0±0.1 g/cm3
Boiling Point: 564.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.4±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 12.39
ACD/KOC (pH 5.5): 66.19
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 414.20
ACD/KOC (pH 7.4): 2212.74
Polar Surface Area: 36 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 432.2±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.2396
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1054 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.716E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -14.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4650
   Biowin2 (Non-Linear Model)     :   0.0530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5836  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9056  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1841
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1354
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 19.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  5.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.1717 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.325 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.797E+006
      Log Koc:  6.255 

 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 = 2.723 (BCF = 528)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.762E+013  hours   (1.568E+012 days)
    Half-Life from Model Lake : 4.104E+014  hours   (1.71E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       3.73e-008       0.752        1000       
   Water     3.63            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  4.89            3.89e+004    0          
     Persistence Time: 8.52e+003 hr




                    

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