ChemSpider 2D Image | Naproxen | C14H14O3

Naproxen

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID137720
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(αS)-6-Methoxy-α-methyl-2-naphthaleneacetic acid
(+)-(S)-Naproxen
(+)-NAPROXEN
(2S)-2-(6-Methoxy-2-naphthyl)propanoic acid [ACD/IUPAC Name]
(2S)-2-(6-Methoxy-2-naphthyl)propansäure [German] [ACD/IUPAC Name]
(2S)-2-(6-Methoxynaphth-2-yl)propanoic acid
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid
(2S)-2-(6-Methoxynaphthalen-2-yl)propansäure [German]
(S)-(+)-6-methoxy-α-methyl-2-naphthaleneacetic acid
(S)-(+)-Naproxen
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

284785_ALDRICH [DBID]
46482_RIEDEL [DBID]
65126_FLUKA [DBID]
AIDS001658 [DBID]
AIDS-001658 [DBID]
CCRIS 5265 [DBID]
CG 3117 [DBID]
DivK1c_000242 [DBID]
HSDB 3369 [DBID]
KBio1_000242 [DBID]
More...

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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