ChemSpider 2D Image | Ethyl 1-naphthylacetate | C14H14O2

Ethyl 1-naphthylacetate

  • Molecular FormulaC14H14O2
  • Average mass214.260 Da
  • Monoisotopic mass214.099380 Da
  • ChemSpider ID56212

More details:

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

Ethyl 1-naphthylacetate [ACD/IUPAC Name]
1-Naphthaleneacetic acid, ethyl ester [ACD/Index Name]
1-Naphtylacétate d'éthyle [French] [ACD/IUPAC Name]
1-Piperazinamine, 4-cyclobutyl- [ACD/Index Name]
2122-70-5 [RN]
218-332-1 [EINECS]
2-Naphthaleneacetic acid, ethyl ester [ACD/Index Name]
4OV7F7186V
Ethyl 1-Naphthaleneacetate
Ethyl naphthalen-1-ylacetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-02254 [DBID]
BRN 1106730 [DBID]
Caswell No. 589AA [DBID]
CCRIS 4693 [DBID]
EPA Pesticide Chemical Code 056008 [DBID]
NSC 74497 [DBID]
NSC74497 [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: 332.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 145.0±17.6 °C
Index of Refraction: 1.586
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 288.48
ACD/KOC (pH 5.5): 2007.07
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 288.48
ACD/KOC (pH 7.4): 2007.07
Polar Surface Area: 26 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 192.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0001  (Modified Grain method)
    MP  (exp database):  88.5 deg C
    Subcooled liquid VP: 0.000409 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):  23.24
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -4.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8744
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.4879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1646
 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):  0.0545 Pa (0.000409 mm Hg)
  Log Koa (Koawin est  ): 7.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-005 
       Octanol/air (Koa) model:  1.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00198 
       Mackay model           :  0.00438 
       Octanol/air (Koa) model:  0.00147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7785 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00318 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2929
      Log Koc:  3.467 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.186 (BCF = 153.4)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      469.8  hours   (19.58 days)
    Half-Life from Model Lake :       5248  hours   (218.7 days)

 Removal In Wastewater Treatment:
    Total removal:              20.15  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.83  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.622           6.79         1000       
   Water     24              360          1000       
   Soil      73.6            720          1000       
   Sediment  1.79            3.24e+003    0          
     Persistence Time: 474 hr

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