ChemSpider 2D Image | 2-NAPHTHYL CAPRYLATE | C18H22O2

2-NAPHTHYL CAPRYLATE

  • Molecular FormulaC18H22O2
  • Average mass270.366 Da
  • Monoisotopic mass270.161987 Da
  • ChemSpider ID74449

More details:






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

10251-17-9 [RN]
233-591-0 [EINECS]
2-Naphthalenyl octanoate
2-NAPHTHYL CAPRYLATE
2-Naphthyl octanoate [ACD/IUPAC Name]
2-Naphthyl-octanoat [German] [ACD/IUPAC Name]
Octanoate de 2-naphtyle [French] [ACD/IUPAC Name]
Octanoic acid, 2-naphthalenyl ester [ACD/Index Name]
[10251-17-9] [RN]
103061-94-5 [RN]
More...

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

AI3-32845 [DBID]
NCIOpen2_002548 [DBID]
NSC 60371 [DBID]
NSC60371 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 394.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 130.3±8.2 °C
Index of Refraction: 1.553
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51221.99
ACD/KOC (pH 5.5): 81773.20
ACD/LogD (pH 7.4): 6.50
ACD/BCF (pH 7.4): 51221.99
ACD/KOC (pH 7.4): 81773.20
Polar Surface Area: 26 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 260.2±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-006  (Modified Grain method)
    Subcooled liquid VP: 3.09E-005 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):  0.2406
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.249E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -2.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0402  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6059
   Biowin6 (MITI Non-Linear Model):   0.6465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0986
 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):  0.00412 Pa (3.09E-005 mm Hg)
  Log Koa (Koawin est  ): 8.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000728 
       Octanol/air (Koa) model:  8.89E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0256 
       Mackay model           :  0.055 
       Octanol/air (Koa) model:  0.00706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6013 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.32E+004
      Log Koc:  4.521 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.772E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.846  days   
  Kb Half-Life at pH 7:     118.463  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.699 (BCF = 4995)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       29.5  hours   (1.229 days)
    Half-Life from Model Lake :      459.7  hours   (19.15 days)

 Removal In Wastewater Treatment:
    Total removal:              90.44  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.60  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.482           8.67         1000       
   Water     9.89            360          1000       
   Soil      43.7            720          1000       
   Sediment  45.9            3.24e+003    0          
     Persistence Time: 799 hr




                    

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