ChemSpider 2D Image | N-[(1R)-1-(Adamantan-1-yl)ethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide | C23H29FN2O

N-[(1R)-1-(Adamantan-1-yl)ethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

  • Molecular FormulaC23H29FN2O
  • Average mass368.488 Da
  • Monoisotopic mass368.226379 Da
  • ChemSpider ID5645233

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

1H-Indole-3-acetamide, 5-fluoro-2-methyl-N-[(1R)-1-tricyclo[3.3.1.13,7]dec-1-ylethyl]- [ACD/Index Name]
N-[(1R)-1-(Adamantan-1-yl)ethyl]-2-(5-fluor-2-methyl-1H-indol-3-yl)acetamid [German] [ACD/IUPAC Name]
N-[(1R)-1-(Adamantan-1-yl)ethyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide [ACD/IUPAC Name]
N-[(1R)-1-(Adamantan-1-yl)éthyl]-2-(5-fluoro-2-méthyl-1H-indol-3-yl)acétamide [French] [ACD/IUPAC Name]

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

ZINC04672119 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.3±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3173.70
ACD/KOC (pH 5.5): 11169.03
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3173.71
ACD/KOC (pH 7.4): 11169.05
Polar Surface Area: 45 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 302.4±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-011  (Modified Grain method)
    Subcooled liquid VP: 5.52E-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):  0.05363
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -10.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1023
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5619  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2445  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0567
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6930
 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):  7.36E-007 Pa (5.52E-009 mm Hg)
  Log Koa (Koawin est  ): 16.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08 
       Octanol/air (Koa) model:  4.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.5957 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.592E+006
      Log Koc:  6.555 

 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 = 3.763 (BCF = 5800)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.384E+009  hours   (5.767E+007 days)
    Half-Life from Model Lake :  1.51E+010  hours   (6.291E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.000209        1.09         1000       
   Water     1.48            4.32e+003    1000       
   Soil      63.7            8.64e+003    1000       
   Sediment  34.8            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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