ChemSpider 2D Image | 2-Naphthyl decanoate | C20H26O2

2-Naphthyl decanoate

  • Molecular FormulaC20H26O2
  • Average mass298.419 Da
  • Monoisotopic mass298.193268 Da
  • ChemSpider ID3808462

More details:

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

2-Naphthyl decanoate [ACD/IUPAC Name]
2-Naphthyl-decanoat [German] [ACD/IUPAC Name]
Décanoate de 2-naphtyle [French] [ACD/IUPAC Name]
Decanoic acid, 2-naphthalenyl ester [ACD/Index Name]
23049-40-3 [RN]
AC1NEHI3
AGN-PC-0LE8YS
B-NAPHTHYL CAPRATE
CTK4F0757
Decanoic acid,2-naphthalenyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/41541736 [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: 421.3±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 136.4±9.1 °C
    Index of Refraction: 1.544
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 7.04
    ACD/LogD (pH 5.5): 7.67
    ACD/BCF (pH 5.5): 395925.38
    ACD/KOC (pH 5.5): 353463.16
    ACD/LogD (pH 7.4): 7.67
    ACD/BCF (pH 7.4): 395925.38
    ACD/KOC (pH 7.4): 353463.16
    Polar Surface Area: 26 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 293.2±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) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-007  (Modified Grain method)
    Subcooled liquid VP: 8.5E-006 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):  0.02405
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -2.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8881
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9782  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9152  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6213
   Biowin6 (MITI Non-Linear Model):   0.6577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1505
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00113 Pa (8.5E-006 mm Hg)
  Log Koa (Koawin est  ): 9.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00265 
       Octanol/air (Koa) model:  0.000482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0873 
       Mackay model           :  0.175 
       Octanol/air (Koa) model:  0.0371 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4274 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.958 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+005
      Log Koc:  5.053 

 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 = 2.955 (BCF = 901.2)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.34  hours
    Half-Life from Model Lake :        345  hours   (14.37 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.86  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.291           7.92         1000       
   Water     4.61            360          1000       
   Soil      30.8            720          1000       
   Sediment  64.3            3.24e+003    0          
     Persistence Time: 1.15e+003 hr

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