ChemSpider 2D Image | azulene carboxylic acid | C11H8O2

azulene carboxylic acid

  • Molecular FormulaC11H8O2
  • Average mass172.180 Da
  • Monoisotopic mass172.052429 Da
  • ChemSpider ID42992

More details:






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

1-Azulencarbonsäure [German] [ACD/IUPAC Name]
1-Azulenecarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 1-azulènecarboxylique [French] [ACD/IUPAC Name]
azulene carboxylic acid
Azulene-1-carboxylic acid
1201-25-8 [RN]
1-carboxyazulene
64059-36-5 [RN]
AC1L2HOI
AKOS016032005
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 367.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 164.3±13.9 °C
Index of Refraction: 1.673
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 37 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 136.1±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) =  2.69
    Log Kow (Exper. database match) =  2.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000146  (Modified Grain method)
    Subcooled liquid VP: 0.000735 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):  517.6
       log Kow used: 2.88 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  201.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.390E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (exp database)
  Log Kaw used:  -5.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7383
   Biowin2 (Non-Linear Model)     :   0.7697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1833  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4244
   Biowin6 (MITI Non-Linear Model):   0.2477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5082
 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):  0.098 Pa (0.000735 mm Hg)
  Log Koa (Koawin est  ): 8.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-005 
       Octanol/air (Koa) model:  2.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  0.00198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.8382 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.795000 E-17 cm3/molecule-sec
      Half-Life =     0.638 Days (at 7E11 mol/cm3)
      Half-Life =     15.323 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.3
      Log Koc:  2.216 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.88 (expkow database)

 Volatilization from Water:
    Henry LC:  1.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4177  hours   (174 days)
    Half-Life from Model Lake : 4.567E+004  hours   (1903 days)

 Removal In Wastewater Treatment:
    Total removal:               4.80  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           1.11         1000       
   Water     25.6            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.343           3.24e+003    0          
     Persistence Time: 460 hr




                    

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