ChemSpider 2D Image | N-(3-Oxo-2,3-dihydro-1H-inden-5-yl)octadecanamide | C27H43NO2

N-(3-Oxo-2,3-dihydro-1H-inden-5-yl)octadecanamide

  • Molecular FormulaC27H43NO2
  • Average mass413.636 Da
  • Monoisotopic mass413.329376 Da
  • ChemSpider ID2686332

More details:






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

N-(3-Oxo-2,3-dihydro-1H-inden-5-yl)octadecanamid [German] [ACD/IUPAC Name]
N-(3-Oxo-2,3-dihydro-1H-inden-5-yl)octadecanamide [ACD/IUPAC Name]
N-(3-Oxo-2,3-dihydro-1H-indén-5-yl)octadécanamide [French] [ACD/IUPAC Name]
Octadecanamide, N-(2,3-dihydro-3-oxo-1H-inden-5-yl)- [ACD/Index Name]
625818-04-4 [RN]
N-(3-oxo-1,2-dihydroinden-5-yl)octadecanamide
Octadecanoic acid (3-oxo-indan-5-yl)-amide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 572.3±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 143.0±27.2 °C
    Index of Refraction: 1.528
    Molar Refractivity: 127.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 10.03
    ACD/LogD (pH 5.5): 9.57
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 3815015.00
    ACD/LogD (pH 7.4): 9.57
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 3815035.75
    Polar Surface Area: 46 Å2
    Polarizability: 50.3±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 412.2±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) =  9.07
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  564.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  242.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
        Subcooled liquid VP: 6.17E-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):  4.499e-005
           log Kow used: 9.07 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.9635e-005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.09E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.278E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  9.07  (KowWin est)
      Log Kaw used:  -7.682  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.752
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9307
       Biowin2 (Non-Linear Model)     :   0.8574
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4319  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6347  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5057
       Biowin6 (MITI Non-Linear Model):   0.4175
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6332
     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):  8.23E-008 Pa (6.17E-010 mm Hg)
      Log Koa (Koawin est  ): 16.752
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  36.5 
           Octanol/air (Koa) model:  1.39E+004 
       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 =  34.2866 E-12 cm3/molecule-sec
          Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.743 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  4.028E+005
          Log Koc:  5.605 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 9.07 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.339E+006  hours   (9.748E+004 days)
        Half-Life from Model Lake : 2.552E+007  hours   (1.063E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.03  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.26  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       0.0743          7.49         1000       
       Water     1.81            900          1000       
       Soil      31.5            1.8e+003     1000       
       Sediment  66.6            8.1e+003     0          
         Persistence Time: 3.34e+003 hr
    
    
    
    
                        

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