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ChemSpider 2D Image | 3H-Benzo[cd]azulen-3-one | C13H8O

3H-Benzo[cd]azulen-3-one

  • Molecular FormulaC13H8O
  • Average mass180.202 Da
  • Monoisotopic mass180.057510 Da
  • ChemSpider ID155590

More details:

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

3H-Benz[cd]azulen-3-one [ACD/Index Name]
3H-Benzo[cd]azulen-3-on [German] [ACD/IUPAC Name]
3H-Benzo[cd]azulen-3-one [ACD/IUPAC Name]
3H-Benzo[cd]azulén-3-one [French] [ACD/IUPAC Name]
3H-Benz(cd)azulen-3-one
94771-34-3 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.0±3.0 kJ/mol
Flash Point: 157.9±20.9 °C
Index of Refraction: 1.716
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.60
ACD/KOC (pH 5.5): 1412.56
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.60
ACD/KOC (pH 7.4): 1412.56
Polar Surface Area: 17 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 142.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000578  (Modified Grain method)
    Subcooled liquid VP: 0.00245 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):  24.45
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.605E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -3.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6686
   Biowin2 (Non-Linear Model)     :   0.4992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3433
   Biowin6 (MITI Non-Linear Model):   0.1659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1440
 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):  0.327 Pa (0.00245 mm Hg)
  Log Koa (Koawin est  ): 7.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  1.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000332 
       Mackay model           :  0.000734 
       Octanol/air (Koa) model:  0.000909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4084 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.430000 E-17 cm3/molecule-sec
      Half-Life =     0.472 Days (at 7E11 mol/cm3)
      Half-Life =     11.319 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000533 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1055
      Log Koc:  3.023 

 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 = 2.322 (BCF = 209.8)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      180.4  hours   (7.517 days)
    Half-Life from Model Lake :       2081  hours   (86.69 days)

 Removal In Wastewater Treatment:
    Total removal:              26.70  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.23  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           1.09         1000       
   Water     23.8            360          1000       
   Soil      73.5            720          1000       
   Sediment  2.55            3.24e+003    0          
     Persistence Time: 470 hr

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