ChemSpider 2D Image | Methyl [8-(2-naphthylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]acetate | C27H29N3O3

Methyl [8-(2-naphthylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

  • Molecular FormulaC27H29N3O3
  • Average mass443.538 Da
  • Monoisotopic mass443.220886 Da
  • ChemSpider ID3129934

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

[8-(2-Naphtylméthyl)-4-oxo-1-phényl-1,3,8-triazaspiro[4.5]déc-3-yl]acétate de méthyle [French] [ACD/IUPAC Name]
1,3,8-Triazaspiro[4.5]decane-3-acetic acid, 8-(2-naphthalenylmethyl)-4-oxo-1-phenyl-, methyl ester [ACD/Index Name]
2-[8-(2-naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid methyl ester
Methyl [8-(2-naphthylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]acetate [ACD/IUPAC Name]
Methyl-[8-(2-naphthylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]acetat [German] [ACD/IUPAC Name]
[250685-44-0]
250685-44-0 [RN]
8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid, methyl ester
http:////www.amadischem.com/proen/560753/
methyl 2-(2-aminothiazol-5-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025294-01 [DBID]
Tocris-1780 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1780
      NOP Receptors Tocris Bioscience 1780
      Opioid Receptors Tocris Bioscience 1780
      Potent non-peptide agonist for the NOP receptor (EC50 = 305 nM, Ki = 7.3 nM); ~ 12-fold selective over other receptors. Centrally active following systemic administration in vivo. Tocris Bioscience 1780
      Potent non-peptide NOP agonist; brain penetrant Tocris Bioscience 1780

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.3±3.0 kJ/mol
Flash Point: 344.4±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 1.46
ACD/KOC (pH 5.5): 7.81
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 64.57
ACD/KOC (pH 7.4): 345.33
Polar Surface Area: 53 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 344.3±5.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-013  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  0.5921
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -11.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4544
   Biowin2 (Non-Linear Model)     :   0.2914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6053  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0477
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6318
 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):  1.01E-008 Pa (7.61E-011 mm Hg)
  Log Koa (Koawin est  ): 16.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  296 
       Octanol/air (Koa) model:  2.55E+003 
   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 = 344.4399 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.358 Min
   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    :  2.572E+005
      Log Koc:  5.410 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.403 (BCF = 252.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.893E+010  hours   (2.039E+009 days)
    Half-Life from Model Lake : 5.338E+011  hours   (2.224E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.000782        0.745        1000       
   Water     4.27            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  1.98            3.89e+004    0          
     Persistence Time: 7.53e+003 hr




                    

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