ChemSpider 2D Image | 1-Ethynylazulene | C12H8

1-Ethynylazulene

  • Molecular FormulaC12H8
  • Average mass152.192 Da
  • Monoisotopic mass152.062607 Da
  • ChemSpider ID9507514

More details:

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

1-Ethinylazulen [German] [ACD/IUPAC Name]
1-Ethynylazulene [ACD/IUPAC Name]
1-Éthynylazulène [French] [ACD/IUPAC Name]
Azulene, 1-ethynyl- [ACD/Index Name]
67237-55-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 269.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.7±0.8 kJ/mol
Flash Point: 105.9±12.9 °C
Index of Refraction: 1.644
Molar Refractivity: 51.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.32
ACD/KOC (pH 5.5): 1915.78
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.32
ACD/KOC (pH 7.4): 1915.78
Polar Surface Area: 0 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 141.9±5.0 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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0476  (Modified Grain method)
    Subcooled liquid VP: 0.0586 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):  16.53
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.767E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -0.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6282  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3089
   Biowin6 (MITI Non-Linear Model):   0.1625
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2479
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0183
     BioHC Half-Life (days)     :  10.4314

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.81 Pa (0.0586 mm Hg)
  Log Koa (Koawin est  ): 3.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E-007 
       Octanol/air (Koa) model:  1.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-005 
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  1.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.3470 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.615 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.798000 E-17 cm3/molecule-sec
      Half-Life =     0.637 Days (at 7E11 mol/cm3)
      Half-Life =     15.297 Hrs
   Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2595
      Log Koc:  3.414 

 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 = 2.109 (BCF = 128.4)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.0155 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.305  hours
    Half-Life from Model Lake :      117.7  hours   (4.904 days)

 Removal In Wastewater Treatment:
    Total removal:              86.94  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    10.36  percent
    Total to Air:               76.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.397           0.839        1000       
   Water     30.1            360          1000       
   Soil      67.7            720          1000       
   Sediment  1.82            3.24e+003    0          
     Persistence Time: 206 hr

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