ChemSpider 2D Image | Methyl 2-methyl-1-azulenecarboxylate | C13H12O2

Methyl 2-methyl-1-azulenecarboxylate

  • Molecular FormulaC13H12O2
  • Average mass200.233 Da
  • Monoisotopic mass200.083725 Da
  • ChemSpider ID9439122

More details:






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

1-Azulenecarboxylic acid, 2-methyl-, methyl ester [ACD/Index Name]
2-Méthyl-1-azulènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-methyl-1-azulenecarboxylate [ACD/IUPAC Name]
Methyl-2-methyl-1-azulencarboxylat [German] [ACD/IUPAC Name]
[54654-48-7]
54654-48-7 [RN]
Bis(2,4-dimethylphenyl)methanone [ACD/IUPAC Name]
http:////www.amadischem.com/proen/594912/
http://en.atomaxchem.com/54654-48-7.html
Methyl 2-methylazulene-1-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 313.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 145.4±4.0 °C
Index of Refraction: 1.599
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.42
ACD/KOC (pH 5.5): 1906.15
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.42
ACD/KOC (pH 7.4): 1906.15
Polar Surface Area: 26 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 177.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00114  (Modified Grain method)
    Subcooled liquid VP: 0.00323 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):  42.61
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.23E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.049E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -2.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8264
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8969  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4981
   Biowin6 (MITI Non-Linear Model):   0.3546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4077
 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):  0.431 Pa (0.00323 mm Hg)
  Log Koa (Koawin est  ): 5.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-006 
       Octanol/air (Koa) model:  2.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000252 
       Mackay model           :  0.000557 
       Octanol/air (Koa) model:  1.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.0453 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.250000 E-17 cm3/molecule-sec
      Half-Life =     0.183 Days (at 7E11 mol/cm3)
      Half-Life =      4.401 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.014 (BCF = 103.3)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  9.23E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.42  hours
    Half-Life from Model Lake :      232.3  hours   (9.68 days)

 Removal In Wastewater Treatment:
    Total removal:              17.19  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.02  percent
    Total to Air:                3.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           0.926        1000       
   Water     21.3            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.983           3.24e+003    0          
     Persistence Time: 437 hr




                    

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