ChemSpider 2D Image | 11-formyllinderazulene | C15H12O2

11-formyllinderazulene

  • Molecular FormulaC15H12O2
  • Average mass224.255 Da
  • Monoisotopic mass224.083725 Da
  • ChemSpider ID570788

More details:

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

11-formyllinderazulene
3,8-Dimethylazuleno[6,5-b]furan-5-carbaldehyd [German] [ACD/IUPAC Name]
3,8-Dimethylazuleno[6,5-b]furan-5-carbaldehyde [ACD/IUPAC Name]
3,8-Diméthylazuléno[6,5-b]furane-5-carbaldéhyde [French] [ACD/IUPAC Name]
Azuleno[6,5-b]furan-5-carboxaldehyde, 3,8-dimethyl- [ACD/Index Name]
835629-54-4 [RN]
Azuleno[6,5-b]furan-5-carboxaldehyde, 3,8-dimethyl- (9CI)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 399.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 191.5±19.2 °C
Index of Refraction: 1.691
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.91
ACD/KOC (pH 5.5): 1315.67
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.91
ACD/KOC (pH 7.4): 1315.67
Polar Surface Area: 30 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 184.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000194 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):  53.06
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  918.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -3.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5781
   Biowin2 (Non-Linear Model)     :   0.9728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7111  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4896
   Biowin6 (MITI Non-Linear Model):   0.2441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1746
 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):  0.0259 Pa (0.000194 mm Hg)
  Log Koa (Koawin est  ): 6.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  6.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00417 
       Mackay model           :  0.00919 
       Octanol/air (Koa) model:  5.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 430.0121 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.909 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.312499 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.2
      Log Koc:  2.304 

 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 = 1.815 (BCF = 65.31)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      52.21  hours   (2.175 days)
    Half-Life from Model Lake :      695.1  hours   (28.96 days)

 Removal In Wastewater Treatment:
    Total removal:               9.60  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.57  percent
    Total to Air:                0.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0259          0.497        1000       
   Water     17.6            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.743           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement