ChemSpider 2D Image | guaiazulene | C15H18

guaiazulene

  • Molecular FormulaC15H18
  • Average mass198.303 Da
  • Monoisotopic mass198.140854 Da
  • ChemSpider ID3395

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Featured data source



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

1,4-Dimethyl-7-(propan-2-yl)azulen
1,4-Dimethyl-7-isopropylazulene (JAN) [JAN]
7-Isopropyl-1,4-dimethylazulen [German] [ACD/IUPAC Name]
7-Isopropyl-1,4-dimethylazulene [ACD/IUPAC Name]
7-Isopropyl-1,4-diméthylazulène [French] [ACD/IUPAC Name]
Azulene, 1,4-dimethyl-7- (1-methylethyl)-
Azulene, 1,4-dimethyl-7-(1-methylethyl)- [ACD/Index Name]
guaiazulene [Wiki]
Vaumigan
[489-84-9]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

50890_FLUKA [DBID]
BRN 1365001 [DBID]
C09675 [DBID]
CHEBI:5550 [DBID]
D01037 [DBID]
DivK1c_001006 [DBID]
G11004_ALDRICH [DBID]
KBio1_001006 [DBID]
KBio2_001678 [DBID]
KBio2_004246 [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 Alfa Aesar A17690
      36 Alfa Aesar A17690
      H302 Alfa Aesar A17690
      Harmful/Irritant/Light Sensitive/Air Sensitive SynQuest 1700-1-37
      P264-P270-P301+P312-P330-P501a Alfa Aesar A17690
      Warning Alfa Aesar A17690
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A17690
    • Chemical Class:

      sesquiterpene Microsource [01502249]
    • Drug Status:

      experimental Microsource [01502249]
    • Compound Source:

      Found also in marine red algae and the gorgonian Euplexaura erecta Zerenex Molecular [ZBioX-0220]
      synthetic Microsource [01502249]
    • Bio Activity:

      Antioxidant; Zerenex Molecular [ZBioX-0220]
  • Gas Chromatography
    • Retention Index (Kovats):

      1472 (estimated with error: 39) NIST Spectra mainlib_149199, replib_141132, replib_249538, replib_236706
    • Retention Index (Normal Alkane):

      1734 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>3C/min =>175C =>15C/min =>300C (10min); CAS no: 489849; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nogueira, T.; Marcelo-Curto, M.J.; Cristina Figueiredo, A.; Barroso, J.G.; Pedro, L.G.; Rubiolo, P.; Bicchi, C., Chemotaxonomy of Hypericum genus from Portugal: Geographical distribution and essential oils composition of Hypericum perfoliatum, Hypericum humifusum, Hypericum linarifolium and Hypericum pulchrum, Biochem. Syst. Ecol., 36, 2008, 40-50.) NIST Spectra nist ri
      1770.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 489849; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1778 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 489849; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.L.; Luz, A.I.R.; da Silva, J.D., Essential oils composition of Eupatorium species growing wild in the Amazon, Biochem. Syst. Ecol., 30, 2002, 1071-1077.) NIST Spectra nist ri
    • Retention Index (Linear):

      1772 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 489849; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Centaurea pelia DC., C. thessala Hausskn. subsp. drakiensis (Freyn & Sint.) Georg. and C. zuccariniana DC. from Greece, Flavour Fragr. J., 15, 2000, 7-11.) 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: 305.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 52.4±0.8 kJ/mol
Flash Point: 142.3±13.1 °C
Index of Refraction: 1.573
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4304.69
ACD/KOC (pH 5.5): 13892.13
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4304.69
ACD/KOC (pH 7.4): 13892.13
Polar Surface Area: 0 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 206.2±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0106  (Modified Grain method)
    MP  (exp database):  31.5 deg C
    BP  (exp database):  153 @ 7 mm Hg deg C
    Subcooled liquid VP: 0.0122 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):  0.1115
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.481E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  1.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6531
   Biowin2 (Non-Linear Model)     :   0.5480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1041
   Biowin6 (MITI Non-Linear Model):   0.0440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0157
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9417
     BioHC Half-Life (days)     :   8.7442

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 4.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  1.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 343.0970 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.446 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.629999 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.178 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.223E+004
      Log Koc:  4.088 

 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 = 3.867 (BCF = 7365)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.267 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.44  hours
    Half-Life from Model Lake :      133.8  hours   (5.575 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.74  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    63.23  percent
    Total to Air:               35.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0508          0.557        1000       
   Water     7.61            360          1000       
   Soil      42.2            720          1000       
   Sediment  50.1            3.24e+003    0          
     Persistence Time: 723 hr




                    

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