ChemSpider 2D Image | Oxymetazoline | C16H24N2O

Oxymetazoline

  • Molecular FormulaC16H24N2O
  • Average mass260.375 Da
  • Monoisotopic mass260.188873 Da
  • ChemSpider ID4475

More details:



Featured data source



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

1400
1491-59-4 [RN]
216-079-1 [EINECS]
3-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethyl-6-(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
3-(4,5-Dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethyl-6-(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
3-(4,5-Dihydro-1H-imidazol-2-ylméthyl)-2,4-diméthyl-6-(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol
8VLN5B44ZY
Afrazine [Trade name]
Nasivin [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0886303 [DBID]
C07363 [DBID]
DivK1c_000567 [DBID]
H 990 [DBID]
HSDB 3143 [DBID]
KBio1_000567 [DBID]
KBio2_001531 [DBID]
KBio2_004099 [DBID]
KBio2_006667 [DBID]
KBio3_001645 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      R01AA05 Wikidata Q417813
      R01AB07 Wikidata Q417813
      S01GA04 Wikidata Q417813
    • Chemical Class:

      A member of the class of phenols that is 2,4-dimethylphenol which is substituted at positions 3 and 6 by 4,5-dihydro-1<element>H</element>-imidazol-2-ylmethyl and <ital>tert</ital>-butyl groups, respe ctively. A direct-acting sympathomimetic with marked <greek>alpha</greek>-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion. ChEBI CHEBI:7862
  • Gas Chromatography
    • Retention Index (Kovats):

      2361 (estimated with error: 89) NIST Spectra mainlib_113855, replib_246489, replib_248769, replib_331836, replib_379768, replib_157939
    • Retention Index (Normal Alkane):

      2168 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1491594; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2123 (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: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 1491594; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri
      2170 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 1491594; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.4±3.0 kJ/mol
Flash Point: 215.0±25.4 °C
Index of Refraction: 1.559
Molar Refractivity: 77.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 3.41
ACD/KOC (pH 5.5): 22.61
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 3.63
ACD/KOC (pH 7.4): 24.09
Polar Surface Area: 45 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 34.8±7.0 dyne/cm
Molar Volume: 240.9±7.0 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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    MP  (exp database):  182 deg C
    Subcooled liquid VP: 7.6E-008 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):  5.509
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7195
   Biowin2 (Non-Linear Model)     :   0.5567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2435  (months      )
   Biowin4 (Primary Survey Model) :   3.1527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1455
   Biowin6 (MITI Non-Linear Model):   0.0491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8569
 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):  1.01E-005 Pa (7.6E-008 mm Hg)
  Log Koa (Koawin est  ): 14.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  26.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.1907 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.321 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.138E+005
      Log Koc:  5.056 

 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 = 2.596 (BCF = 394.7)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.59E+007  hours   (2.329E+006 days)
    Half-Life from Model Lake : 6.098E+008  hours   (2.541E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.000876        2.64         1000       
   Water     6.68            1.44e+003    1000       
   Soil      78              2.88e+003    1000       
   Sediment  15.3            1.3e+004     0          
     Persistence Time: 3.33e+003 hr




                    

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