ChemSpider 2D Image | 5-Ethyl-2-methylphenyl 1-naphthylacetate | C21H20O2

5-Ethyl-2-methylphenyl 1-naphthylacetate

  • Molecular FormulaC21H20O2
  • Average mass304.382 Da
  • Monoisotopic mass304.146332 Da
  • ChemSpider ID1033172

More details:

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

1-Naphthaleneacetic acid, 5-ethyl-2-methylphenyl ester [ACD/Index Name]
1-Naphtylacétate de 5-éthyl-2-méthylphényle [French] [ACD/IUPAC Name]
5-Ethyl-2-methylphenyl 1-naphthylacetate [ACD/IUPAC Name]
5-Ethyl-2-methylphenyl-1-naphthylacetat [German] [ACD/IUPAC Name]
(5-ethyl-2-methylphenyl) 2-naphthalen-1-ylacetate
5-ethyl-2-methylphenyl 2-(naphthalen-1-yl)acetate
5-ethyl-2-methylphenyl naphthalen-1-ylacetate
5-ethyl-2-methylphenyl1-naphthylacetate
723759-16-8 [RN]
AC1LNVML
More...

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

AN-652/42191048 [DBID]
ZINC01006425 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 448.6±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 142.5±11.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 12040.30
    ACD/KOC (pH 5.5): 29007.42
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 12040.30
    ACD/KOC (pH 7.4): 29007.42
    Polar Surface Area: 26 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 271.0±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.07741
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0098505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.646E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -4.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9408
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4422  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1630
   Biowin6 (MITI Non-Linear Model):   0.0733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6413
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 10.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.00834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.4 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4796 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.792E+005
      Log Koc:  5.253 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.790E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.482  days   
  Kb Half-Life at pH 7:      44.821  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.966 (BCF = 9240)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1238  hours   (51.6 days)
    Half-Life from Model Lake : 1.366E+004  hours   (569 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.0921          5.9          1000       
   Water     3.77            900          1000       
   Soil      36.1            1.8e+003     1000       
   Sediment  60.1            8.1e+003     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement