ChemSpider 2D Image | 1-Decyl-N-(7-methyl-4-oxo-3,4-dihydro-2H-chromen-8-yl)cyclopentanecarboxamide | C26H39NO3

1-Decyl-N-(7-methyl-4-oxo-3,4-dihydro-2H-chromen-8-yl)cyclopentanecarboxamide

  • Molecular FormulaC26H39NO3
  • Average mass413.593 Da
  • Monoisotopic mass413.292999 Da
  • ChemSpider ID8245899

More details:






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

1-Decyl-N-(7-methyl-4-oxo-3,4-dihydro-2H-chromen-8-yl)cyclopentancarboxamid [German] [ACD/IUPAC Name]
1-Decyl-N-(7-methyl-4-oxo-3,4-dihydro-2H-chromen-8-yl)cyclopentanecarboxamide [ACD/IUPAC Name]
1-Décyl-N-(7-méthyl-4-oxo-3,4-dihydro-2H-chromén-8-yl)cyclopentanecarboxamide [French] [ACD/IUPAC Name]
Cyclopentanecarboxamide, 1-decyl-N-(3,4-dihydro-7-methyl-4-oxo-2H-1-benzopyran-8-yl)- [ACD/Index Name]
1-Decyl-cyclopentanecarboxylic acid (7-methyl-4-oxo-chroman-8-yl)-amide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.9±50.0 °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: 304.5±30.1 °C
Index of Refraction: 1.544
Molar Refractivity: 121.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.69
ACD/LogD (pH 5.5): 8.36
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 844585.94
ACD/LogD (pH 7.4): 8.36
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 844631.38
Polar Surface Area: 55 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 386.0±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-012  (Modified Grain method)
    Subcooled liquid VP: 7.48E-010 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):  0.009139
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08282 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 :   2.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -9.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3448
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.1168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8253
 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):  9.97E-008 Pa (7.48E-010 mm Hg)
  Log Koa (Koawin est  ): 15.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.1 
       Octanol/air (Koa) model:  649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 271.8063 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.333 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.775002 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.834 Min
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.51E+004
      Log Koc:  4.400 

 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 = 2.706 (BCF = 507.6)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.487E+007  hours   (2.286E+006 days)
    Half-Life from Model Lake : 5.986E+008  hours   (2.494E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.00578         0.353        1000       
   Water     2.89            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  64.9            8.1e+003     0          
     Persistence Time: 2.8e+003 hr




                    

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