ChemSpider 2D Image | xylometazoline | C16H24N2

xylometazoline

  • Molecular FormulaC16H24N2
  • Average mass244.375 Da
  • Monoisotopic mass244.193954 Da
  • ChemSpider ID5507

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Featured data source



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

1H-Imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro- [ACD/Index Name]
2-(4-tert-butyl-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole
2-[2,6-Dimethyl-4-(2-methyl-2-propanyl)benzyl]-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-[2,6-Dimethyl-4-(2-methyl-2-propanyl)benzyl]-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-[2,6-Diméthyl-4-(2-méthyl-2-propanyl)benzyl]-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
208-390-6 [EINECS]
526-36-3 [RN]
809
Olynth
Otrivine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Ba 11391 [DBID]
Ba-11391 [DBID]
BRN 0180524 [DBID]
C07913 [DBID]
DivK1c_000158 [DBID]
KBio1_000158 [DBID]
KBio2_000862 [DBID]
KBio2_003430 [DBID]
KBio2_005998 [DBID]
KBio3_001532 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2140 (estimated with error: 83) NIST Spectra mainlib_113858, replib_247218, replib_248015
      2110 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 526363; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2130 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 526363; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 394.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 192.2±22.1 °C
Index of Refraction: 1.544
Molar Refractivity: 76.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 17.16
ACD/KOC (pH 5.5): 71.94
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 18.17
ACD/KOC (pH 7.4): 76.18
Polar Surface Area: 24 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 32.0±7.0 dyne/cm
Molar Volume: 243.6±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-007  (Modified Grain method)
    MP  (exp database):  132 deg C
    Subcooled liquid VP: 3.33E-006 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):  0.6917
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6113
   Biowin2 (Non-Linear Model)     :   0.3885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2224  (months      )
   Biowin4 (Primary Survey Model) :   3.1361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1371
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0331
 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):  0.000444 Pa (3.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00676 
       Octanol/air (Koa) model:  0.00824 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.196 
       Mackay model           :  0.351 
       Octanol/air (Koa) model:  0.397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.1638 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.741E+004
      Log Koc:  4.829 

 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 = 3.416 (BCF = 2606)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5617  hours   (234 days)
    Half-Life from Model Lake :  6.14E+004  hours   (2559 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0382          2.37         1000       
   Water     6.32            1.44e+003    1000       
   Soil      53.4            2.88e+003    1000       
   Sediment  40.3            1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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