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ChemSpider 2D Image | 6-Phenylazulene | C16H12

6-Phenylazulene

  • Molecular FormulaC16H12
  • Average mass204.266 Da
  • Monoisotopic mass204.093903 Da
  • ChemSpider ID124418

More details:

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

6-Phenylazulen [German] [ACD/IUPAC Name]
6-Phenylazulene [ACD/IUPAC Name]
6-Phénylazulène [French] [ACD/IUPAC Name]
Azulene, 6-phenyl- [ACD/Index Name]
23781-82-0 [RN]
Azulene,6-phenyl-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 364.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.7±0.8 kJ/mol
Flash Point: 165.0±12.8 °C
Index of Refraction: 1.648
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1754.73
ACD/KOC (pH 5.5): 7308.08
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1754.73
ACD/KOC (pH 7.4): 7308.08
Polar Surface Area: 0 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 188.8±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000252  (Modified Grain method)
    Subcooled liquid VP: 0.000664 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):  1.681
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.029E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -1.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7698  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1950
   Biowin6 (MITI Non-Linear Model):   0.0729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0111
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1443
     BioHC Half-Life (days)     :  13.9415

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0885 Pa (0.000664 mm Hg)
  Log Koa (Koawin est  ): 6.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-005 
       Octanol/air (Koa) model:  3.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 279.0384 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.599 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705001 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.163E+004
      Log Koc:  4.713 

 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 = 3.261 (BCF = 1826)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.837  hours
    Half-Life from Model Lake :      139.9  hours   (5.828 days)

 Removal In Wastewater Treatment:
    Total removal:              85.09  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    75.26  percent
    Total to Air:                9.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0894          0.677        1000       
   Water     12.4            360          1000       
   Soil      68.4            720          1000       
   Sediment  19.1            3.24e+003    0          
     Persistence Time: 503 hr

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