ChemSpider 2D Image | DH97 | C22H26N2O

DH97

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID2708767

More details:






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

343263-95-6 [RN]
DH 97
DH97
N-(2-(2-Benzyl-1H-indol-3-yl)ethyl)pentanamide
N-[2-(2-Benzyl-1H-indol-3-yl)ethyl]pentanamid [German] [ACD/IUPAC Name]
N-[2-(2-Benzyl-1H-indol-3-yl)ethyl]pentanamide [ACD/IUPAC Name]
N-[2-(2-Benzyl-1H-indol-3-yl)éthyl]pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[2-[2-(phenylmethyl)-1H-indol-3-yl]ethyl]- [ACD/Index Name]
[220339-00-4]
1-[3-(2-Aminoethyl)-2-(phenylmethyl)-1H-indol-1-yl]-1-pentanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NCGC00025049-01 [DBID]
Tocris-1218 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1351
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1351
      no pictogram Axon Medchem 1351
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1351
      Warning Axon Medchem 1351
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1218
      A relatively potent MT2 melatonin receptor antagonist (pKi value = 8.03), displaying 89- and 229-fold selectivity over MT1 and GPR50 (melatonin-related orphan receptor) respectively. Tocris Bioscience 1218
      Melatonin (MT) Receptors Tocris Bioscience 1218
      MT2 receptor antagonist Tocris Bioscience 1218

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

Density: 1.1±0.1 g/cm3
Boiling Point: 580.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.6±26.8 °C
Index of Refraction: 1.605
Molar Refractivity: 104.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2188.57
ACD/KOC (pH 5.5): 8560.19
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2188.58
ACD/KOC (pH 7.4): 8560.21
Polar Surface Area: 45 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 302.6±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.2319
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.524E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -11.433  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1443
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5765  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0044
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9094
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  1.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.7962 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.64E+006
      Log Koc:  6.215 

 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 = 3.376 (BCF = 2374)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+010  hours   (4.946E+008 days)
    Half-Life from Model Lake : 1.295E+011  hours   (5.396E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.000292        1.15         1000       
   Water     6.63            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  28              8.1e+003     0          
     Persistence Time: 2.5e+003 hr




                    

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