ChemSpider 2D Image | N-{[1-(4-Fluorobenzyl)-1H-pyrrol-2-yl]methyl}-N-pentyl-1-adamantanecarboxamide | C28H37FN2O

N-{[1-(4-Fluorobenzyl)-1H-pyrrol-2-yl]methyl}-N-pentyl-1-adamantanecarboxamide

  • Molecular FormulaC28H37FN2O
  • Average mass436.605 Da
  • Monoisotopic mass436.289001 Da
  • ChemSpider ID3221307

More details:

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

N-{[1-(4-Fluorbenzyl)-1H-pyrrol-2-yl]methyl}-N-pentyl-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-{[1-(4-Fluorobenzyl)-1H-pyrrol-2-yl]methyl}-N-pentyl-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{[1-(4-Fluorobenzyl)-1H-pyrrol-2-yl]méthyl}-N-pentyl-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[[1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl]-N-pentyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.2±26.8 °C
Index of Refraction: 1.614
Molar Refractivity: 127.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 89912.34
ACD/KOC (pH 5.5): 122327.19
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 89912.43
ACD/KOC (pH 7.4): 122327.32
Polar Surface Area: 25 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 43.7±7.0 dyne/cm
Molar Volume: 366.7±7.0 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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-011  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  0.0005903
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.151E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -8.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1357
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8594  (months      )
   Biowin4 (Primary Survey Model) :   3.5523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0753
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6438
 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):  1.09E-006 Pa (8.16E-009 mm Hg)
  Log Koa (Koawin est  ): 16.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  4.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.1263 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.951 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.731E+007
      Log Koc:  7.828 

 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 = 3.994 (BCF = 9870)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.437E+007  hours   (1.015E+006 days)
    Half-Life from Model Lake : 2.659E+008  hours   (1.108E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00624         0.998        1000       
   Water     1.34            1.44e+003    1000       
   Soil      34.7            2.88e+003    1000       
   Sediment  64              1.3e+004     0          
     Persistence Time: 5.15e+003 hr

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