ChemSpider 2D Image | 4,8-Dimethyl-6-phenylazulene | C18H16

4,8-Dimethyl-6-phenylazulene

  • Molecular FormulaC18H16
  • Average mass232.320 Da
  • Monoisotopic mass232.125198 Da
  • ChemSpider ID535430

More details:

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

4,8-Dimethyl-6-phenylazulen [German] [ACD/IUPAC Name]
4,8-Dimethyl-6-phenylazulene [ACD/IUPAC Name]
4,8-Diméthyl-6-phénylazulène [French] [ACD/IUPAC Name]
Azulene, 4,8-dimethyl-6-phenyl- [ACD/Index Name]
42758-88-3 [RN]
AC1LDCIX
AGN-PC-0JTUKM
MCULE-1543308496
MolPort-002-841-932
VZINPMRSBOEDPV-UHFFFAOYSA-N

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

AO-840/42717930 [DBID]
ZINC08387012 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 379.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.2±0.8 kJ/mol
Flash Point: 175.9±16.4 °C
Index of Refraction: 1.626
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9121.85
ACD/KOC (pH 5.5): 23780.30
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9121.85
ACD/KOC (pH 7.4): 23780.30
Polar Surface Area: 0 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 221.4±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000192 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):  0.1388
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.819E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -0.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7650
   Biowin2 (Non-Linear Model)     :   0.8189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1000
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9638
     BioHC Half-Life (days)     :   9.2008

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0256 Pa (0.000192 mm Hg)
  Log Koa (Koawin est  ): 6.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  1.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00421 
       Mackay model           :  0.00929 
       Octanol/air (Koa) model:  0.000153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 366.4258 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.017 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   122.080002 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.518 Min
   Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.819E+004
      Log Koc:  4.834 

 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 = 4.104 (BCF = 1.272e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00544 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.719  hours
    Half-Life from Model Lake :      146.6  hours   (6.107 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.36  percent
    Total to Air:                2.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00445         0.17         1000       
   Water     2.98            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  58.8            8.1e+003     0          
     Persistence Time: 2.26e+003 hr

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