ChemSpider 2D Image | MFCD12031841 | C15H16O3

MFCD12031841

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID8075260

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-Naproxen methyl ester
(2S)-2-(6-methoxy-2-naphthyl)propionic acid methyl ester
(2S)-2-(6-Méthoxy-2-naphtyl)propanoate de méthyle [French] [ACD/IUPAC Name]
(S)-Methyl 2-(6-methoxynaphthalen-2-yl)propanoate
(S)-Naproxen methyl ester
26159-35-3 [RN]
2-Naphthaleneacetic acid, 6-methoxy-α-methyl-, methyl ester, (αS)- [ACD/Index Name]
Methyl (2S)-2-(6-methoxy-2-naphthyl)propanoate [ACD/IUPAC Name]
methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Methyl (αS)-6-methoxy-α-methyl-2-naphthaleneacetate
More...

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

4352971 [DBID]
571OJX4PDN [DBID]
UNII:571OJX4PDN [DBID]
UNII-571OJX4PDN [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: 358.7±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 149.6±15.5 °C
    Index of Refraction: 1.570
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 227.88
    ACD/KOC (pH 5.5): 1695.30
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 227.88
    ACD/KOC (pH 7.4): 1695.30
    Polar Surface Area: 36 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 217.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  15.79
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.456E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9920
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5651
   Biowin6 (MITI Non-Linear Model):   0.5704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2933
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 9.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.000317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.0247 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5418 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1869
      Log Koc:  3.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.285E-002  L/mol-sec
  Kb Half-Life at pH 8:     244.164  days   
  Kb Half-Life at pH 7:       6.685  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.192 (BCF = 155.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8397  hours   (349.9 days)
    Half-Life from Model Lake : 9.173E+004  hours   (3822 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.0864          2.24         1000       
   Water     16.9            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  2.27            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement