ChemSpider 2D Image | N-Butyl-N-(2-{(4-fluorobenzyl)[(4-oxo-4H-chromen-3-yl)methyl]amino}-2-oxoethyl)cyclopentanecarboxamide | C29H33FN2O4

N-Butyl-N-(2-{(4-fluorobenzyl)[(4-oxo-4H-chromen-3-yl)methyl]amino}-2-oxoethyl)cyclopentanecarboxamide

  • Molecular FormulaC29H33FN2O4
  • Average mass492.582 Da
  • Monoisotopic mass492.242432 Da
  • ChemSpider ID3116069

More details:






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

Cyclopentanecarboxamide, N-butyl-N-[2-[[(4-fluorophenyl)methyl][(4-oxo-4H-1-benzopyran-3-yl)methyl]amino]-2-oxoethyl]- [ACD/Index Name]
N-Butyl-N-(2-{(4-fluorbenzyl)[(4-oxo-4H-chromen-3-yl)methyl]amino}-2-oxoethyl)cyclopentancarboxamid [German] [ACD/IUPAC Name]
N-Butyl-N-(2-{(4-fluorobenzyl)[(4-oxo-4H-chromen-3-yl)methyl]amino}-2-oxoethyl)cyclopentanecarboxamide [ACD/IUPAC Name]
N-Butyl-N-(2-{(4-fluorobenzyl)[(4-oxo-4H-chromén-3-yl)méthyl]amino}-2-oxoéthyl)cyclopentanecarboxamide [French] [ACD/IUPAC 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: 657.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.4±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 134.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1416.83
ACD/KOC (pH 5.5): 6270.65
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1416.83
ACD/KOC (pH 7.4): 6270.65
Polar Surface Area: 67 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 403.2±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-014  (Modified Grain method)
    Subcooled liquid VP: 8.81E-012 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):  0.01554
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.070978 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.298E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -12.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3705
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8130  (months      )
   Biowin4 (Primary Survey Model) :   3.8853  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0658
 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):  1.17E-009 Pa (8.81E-012 mm Hg)
  Log Koa (Koawin est  ): 18.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E+003 
       Octanol/air (Koa) model:  3.08E+005 
   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 = 109.9161 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   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    :  7.859E+005
      Log Koc:  5.895 

 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 = 2.708 (BCF = 510.1)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.008E+011  hours   (8.368E+009 days)
    Half-Life from Model Lake : 2.191E+012  hours   (9.129E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.00342         1.57         1000       
   Water     4.15            1.44e+003    1000       
   Soil      58.9            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 4.07e+003 hr




                    

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