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ChemSpider 2D Image | N-(4-Isopropylbenzyl)octadecanamide | C28H49NO

N-(4-Isopropylbenzyl)octadecanamide

  • Molecular FormulaC28H49NO
  • Average mass415.695 Da
  • Monoisotopic mass415.381409 Da
  • ChemSpider ID4336104

More details:

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

N-(4-Isopropylbenzyl)octadecanamid [German] [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)octadecanamide [ACD/IUPAC Name]
N-(4-Isopropylbenzyl)octadécanamide [French] [ACD/IUPAC Name]
N-[4-(propan-2-yl)benzyl]octadecanamide
Octadecanamide, N-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
MFCD00342939
N-[(4-ISOPROPYLPHENYL)METHYL]OCTADECANAMIDE
N-[(4-propan-2-ylphenyl)methyl]octadecanamide
N-{[4-(methylethyl)phenyl]methyl}octadecanamide
N-{[4-(propan-2-yl)phenyl]methyl}octadecanamide

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 555.5±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 345.6±9.2 °C
    Index of Refraction: 1.489
    Molar Refractivity: 132.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 1
    ACD/LogP: 10.58
    ACD/LogD (pH 5.5): 10.21
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 8495738.00
    ACD/LogD (pH 7.4): 10.21
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 8495748.00
    Polar Surface Area: 29 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 458.9±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) =  10.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-011  (Modified Grain method)
    Subcooled liquid VP: 4.47E-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):  3.721e-006
       log Kow used: 10.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2008e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.454E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.33  (KowWin est)
  Log Kaw used:  -4.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9229
   Biowin2 (Non-Linear Model)     :   0.9018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4498  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.2610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3428
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.4621 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.932E+007
      Log Koc:  7.467 

 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: 10.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3327  hours   (138.6 days)
    Half-Life from Model Lake : 3.647E+004  hours   (1520 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.0655          6.05         1000       
   Water     1.83            900          1000       
   Soil      30.9            1.8e+003     1000       
   Sediment  67.2            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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