ChemSpider 2D Image | Naproxen | C14H14O3

Naproxen

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID1262

More details:






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

(+)-2-(6-Methoxy-2-naphthyl)propionic acid
(+)-6-Methoxy-α-methyl-2-naphthaleneacetic acid
2-(6-methoxy-2-naphthalenyl)propanoic acid
2-(6-Methoxy-2-naphthyl)propanoic acid [ACD/IUPAC Name]
2-(6-Methoxy-2-naphthyl)propansäure [German] [ACD/IUPAC Name]
245-969-2 [EINECS]
247-485-7 [EINECS]
26159-31-9 [RN]
2-naphthaleneacetic acid, 6-methoxy-a-methyl-
2-Naphthaleneacetic acid, 6-methoxy-α-methyl- [ACD/Index Name]
More...

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

C01517 [DBID]
CCRIS 4693 [DBID]
CG 3117 [DBID]
D00118 [DBID]
RS-3540 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10930]
    • Safety:

      20/21/22 Novochemy [NC-10930]
      20/21/36/37/39 Novochemy [NC-10930]
      Danger Biosynth Q-201030
      GHS06 Biosynth Q-201030
      GHS07; GHS09 Novochemy [NC-10930]
      H301 Biosynth Q-201030
      H302 LKT Labs [N0061]
      H304; H403 Novochemy [NC-10930]
      IRRITANT Matrix Scientific 082939
      P301+P310 Biosynth Q-201030
      P301+P310; P337+P313 Novochemy [NC-10930]
      R22 Novochemy [NC-10930]
      R22 LKT Labs [N0061]
      Warning Novochemy [NC-10930]
      Xn LKT Labs [N0061]
    • Target Organs:

      COX inhibitor TargetMol T1582
    • Bio Activity:

      Neuroscience TargetMol T1582
      Prostaglandin G/H synthase TargetMol T1582
  • Gas Chromatography
    • Retention Index (Kovats):

      2025 (estimated with error: 89) NIST Spectra mainlib_237147, replib_247883, replib_335096, replib_107100
    • Retention Index (Normal Alkane):

      2032 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 10 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 130 C; End T: 230 C; CAS no: 22204531; Active phase: DB-1; Carrier gas: He; Phase thickness: 2.65 um; Data type: Normal alkane RI; Authors: Anderson, W.H.; Fuller, D.C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 11, 1987, 198-204.) NIST Spectra nist ri
      2053 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 22204531; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 154.5±15.3 °C
Index of Refraction: 1.609
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 19.70
ACD/KOC (pH 5.5): 180.88
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.95
Polar Surface Area: 47 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 192.3±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) =  3.10
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    MP  (exp database):  153 deg C
    Subcooled liquid VP: 2.58E-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):  144.9
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  15.9 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.069 mg/L
    Wat Sol (Exper. database match) =  15.90
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.656E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -7.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8972
   Biowin2 (Non-Linear Model)     :   0.9611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9219  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9097  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4439
   Biowin6 (MITI Non-Linear Model):   0.3447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3878
 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):  0.00344 Pa (2.58E-005 mm Hg)
  Log Koa (Koawin est  ): 11.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000872 
       Octanol/air (Koa) model:  0.0268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0305 
       Mackay model           :  0.0652 
       Octanol/air (Koa) model:  0.682 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6978 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  349.3
      Log Koc:  2.543 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  3.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.621E+006  hours   (1.092E+005 days)
    Half-Life from Model Lake : 2.859E+007  hours   (1.191E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00609         2.22         1000       
   Water     16.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.395           3.24e+003    0          
     Persistence Time: 764 hr




                    

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