ChemSpider 2D Image | 1-Methylazulene | C11H10

1-Methylazulene

  • Molecular FormulaC11H10
  • Average mass142.197 Da
  • Monoisotopic mass142.078247 Da
  • ChemSpider ID120378

More details:

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

1-Methylazulen [German] [ACD/IUPAC Name]
1-Methylazulene [ACD/IUPAC Name]
1-Méthylazulène [French] [ACD/IUPAC Name]
769-31-3 [RN]
Azulene, 1-methyl- [ACD/Index Name]
Azulene,1-methyl-
Methylazulen
methylazulene

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1401 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 769313; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L.; Ritter, E., Molekulstruktur und Retentionsverhalten. XII. Zur Retention von Alkylnaphthalinen Bei der Gasverteilungs- und Gas-Adsorptions-Chromatographie, J. Chromatogr., 174, 1979, 315-323.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 242.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.0±0.8 kJ/mol
Flash Point: 93.6±8.9 °C
Index of Refraction: 1.617
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.22
ACD/KOC (pH 5.5): 2186.86
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.22
ACD/KOC (pH 7.4): 2186.86
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 139.8±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.209  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.52
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.717E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  0.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.7290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3390
   Biowin6 (MITI Non-Linear Model):   0.2088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1683
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9215
     BioHC Half-Life (days)     :   8.3457

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  26 Pa (0.195 mm Hg)
  Log Koa (Koawin est  ): 3.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  6.59E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-006 
       Mackay model           :  9.23E-006 
       Octanol/air (Koa) model:  5.27E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.6974 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.094 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.720000 E-17 cm3/molecule-sec
      Half-Life =     0.308 Days (at 7E11 mol/cm3)
      Half-Life =      7.394 Hrs
   Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1092
      Log Koc:  3.038 

 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 = 2.325 (BCF = 211.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.0775 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.226  hours
    Half-Life from Model Lake :      113.4  hours   (4.723 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.16  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    15.70  percent
    Total to Air:               81.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.655           0.857        1000       
   Water     43.9            360          1000       
   Soil      50.7            720          1000       
   Sediment  4.8             3.24e+003    0          
     Persistence Time: 140 hr

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