ChemSpider 2D Image | Naproxen ethyl ester | C16H18O3

Naproxen ethyl ester

  • Molecular FormulaC16H18O3
  • Average mass258.312 Da
  • Monoisotopic mass258.125580 Da
  • ChemSpider ID2014758

More details:

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

2-(6-Méthoxy-2-naphtyl)propanoate d'éthyle [French] [ACD/IUPAC Name]
2-(6-Methoxy-naphthalen-2-yl)-propionic acid ethyl ester
2-Naphthaleneacetic acid, 6-methoxy-α-methyl-, ethyl ester [ACD/Index Name]
31220-35-6 [RN]
Ethyl 2-(6-methoxy-2-naphthyl)propanoate [ACD/IUPAC Name]
Ethyl-2-(6-methoxy-2-naphthyl)propanoat [German] [ACD/IUPAC Name]
Naproxen ethyl ester
(S)-Naproxen ethyl ester
2-(6-methoxy-2-naphthyl)propionic acid ethyl ester
23981-88-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

978RJD689Y [DBID]
Maybridge3_005792 [DBID]
MLS000554974 [DBID]
SMR000147091 [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: 372.8±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 156.3±15.5 °C
    Index of Refraction: 1.563
    Molar Refractivity: 76.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 350.56
    ACD/KOC (pH 5.5): 2307.54
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 350.56
    ACD/KOC (pH 7.4): 2307.54
    Polar Surface Area: 36 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 234.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  5.024
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.713E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -5.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9853
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5728
   Biowin6 (MITI Non-Linear Model):   0.5764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3193
 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):  0.0112 Pa (8.41E-005 mm Hg)
  Log Koa (Koawin est  ): 9.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000268 
       Octanol/air (Koa) model:  0.000741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00957 
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.056 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.9859 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3447
      Log Koc:  3.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.103E-002  L/mol-sec
  Kb Half-Life at pH 8:     258.513  days   
  Kb Half-Life at pH 7:       7.078  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.570 (BCF = 371.4)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6536  hours   (272.4 days)
    Half-Life from Model Lake : 7.144E+004  hours   (2977 days)

 Removal In Wastewater Treatment:
    Total removal:              42.59  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0836          2.21         1000       
   Water     15.9            900          1000       
   Soil      77.3            1.8e+003     1000       
   Sediment  6.71            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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