ChemSpider 2D Image | 2-Naphthyl stearate | C28H42O2

2-Naphthyl stearate

  • Molecular FormulaC28H42O2
  • Average mass410.632 Da
  • Monoisotopic mass410.318481 Da
  • ChemSpider ID72842

More details:

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

228-742-2 [EINECS]
2-Naphthyl stearate [ACD/IUPAC Name]
2-Naphthylstearat [German] [ACD/IUPAC Name]
6343-74-4 [RN]
MFCD00051169 [MDL number]
Octadecanoic acid 2-naphthyl ester
Octadecanoic acid, 2-naphthalenyl ester [ACD/Index Name]
Stéarate de 2-naphtyle [French] [ACD/IUPAC Name]
β-NAPHTHYL STEARATE
[6343-74-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N0751_SIGMA [DBID]
NSC49743 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 522.0±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 158.2±10.5 °C
    Index of Refraction: 1.521
    Molar Refractivity: 129.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 11.29
    ACD/LogD (pH 5.5): 10.76
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 10000000.00
    ACD/LogD (pH 7.4): 10.76
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 10000000.00
    Polar Surface Area: 26 Å2
    Polarizability: 51.4±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 425.3±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) =  10.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-010  (Modified Grain method)
    Subcooled liquid VP: 4.26E-008 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):  2.226e-006
       log Kow used: 10.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1065e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.62  (KowWin est)
  Log Kaw used:  -1.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8347
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6828
   Biowin6 (MITI Non-Linear Model):   0.7004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3585
 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):  5.68E-006 Pa (4.26E-008 mm Hg)
  Log Koa (Koawin est  ): 12.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.528 
       Octanol/air (Koa) model:  0.425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7318 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.512E+007
      Log Koc:  7.180 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.078E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.060  days   
  Kb Half-Life at pH 7:     260.605  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000589 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.082  hours
    Half-Life from Model Lake :      214.5  hours   (8.935 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       0.0647          5.87         1000       
   Water     1.83            900          1000       
   Soil      30.7            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 3.28e+003 hr

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