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Search term: MF = 'C_{19}H_{21}N_{3}O'

ChemSpider 2D Image | N-(Adamantan-1-yl)-2-quinoxalinecarboxamide | C19H21N3O

N-(Adamantan-1-yl)-2-quinoxalinecarboxamide

  • Molecular FormulaC19H21N3O
  • Average mass307.389 Da
  • Monoisotopic mass307.168457 Da
  • ChemSpider ID5422844

More details:






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

2-Quinoxalinecarboxamide, N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-2-chinoxalincarboxamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-quinoxalinecarboxamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-2-quinoxalinecarboxamide [French] [ACD/IUPAC Name]
N-(tricyclo[3.3.1.13,7]dec-1-yl)quinoxaline-2-carboxamide
[226878-01-9]
226878-01-9 [RN]
2-Quinoxalinecarboxamide, N-tricyclo[3.3.1.13,7]dec-1-yl-
CHEMBL399160
MFCD05865239
More...

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

ZINC03966256 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4134
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 4134
      Glutamate (Metabotropic) Receptors Tocris Bioscience 4134
      Group I mGlu antagonist Tocris Bioscience 4134
      Group I mGlu antagonist; displays noncompetitive antagonist activity at both mGlu1 and mGlu5 receptors. Thought to act on a site separate from the glutamate binding pocket. Tocris Bioscience 4134

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

Density: 1.3±0.1 g/cm3
Boiling Point: 542.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.9±24.6 °C
Index of Refraction: 1.658
Molar Refractivity: 88.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.75
ACD/KOC (pH 5.5): 2003.40
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 287.73
ACD/KOC (pH 7.4): 2003.25
Polar Surface Area: 55 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 240.1±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-010  (Modified Grain method)
    Subcooled liquid VP: 5.01E-008 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):  2.993
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.01 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.811E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -10.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.4041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1887
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1449
 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):  6.68E-006 Pa (5.01E-008 mm Hg)
  Log Koa (Koawin est  ): 15.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.449 
       Octanol/air (Koa) model:  322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6317 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3859
      Log Koc:  3.586 

 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 = 2.519 (BCF = 330.1)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.64E+009  hours   (1.517E+008 days)
    Half-Life from Model Lake : 3.971E+010  hours   (1.655E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       5.07e-005       9.64         1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.83            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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