ChemSpider 2D Image | Tricyclo[4.4.0.0~2,5~]deca-1(10),3,6,8-tetraene | C10H8

Tricyclo[4.4.0.02,5]deca-1(10),3,6,8-tetraene

  • Molecular FormulaC10H8
  • Average mass128.171 Da
  • Monoisotopic mass128.062607 Da
  • ChemSpider ID124161

More details:






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

Tricyclo[4.4.0.02,5]deca-1(10),3,6,8-tetraen [German] [ACD/IUPAC Name]
Tricyclo[4.4.0.02,5]deca-1(10),3,6,8-tetraene [ACD/IUPAC Name]
Tricyclo[4.4.0.02,5]déca-1(10),3,6,8-tétraène [French] [ACD/IUPAC Name]
Tricyclo[4.4.0.02,5]deca-3,6,8,10-tetraene [ACD/Index Name]
20847-82-9 [RN]
Benzobicyclo(2.2.0)hexa-2,5-diene
Benzobicyclo[2.2.0]hexa-2,5-diene

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 177.8±30.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.7±0.8 kJ/mol
Flash Point: 52.5±13.1 °C
Index of Refraction: 1.657
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 147.02
ACD/KOC (pH 5.5): 1238.82
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 147.02
ACD/KOC (pH 7.4): 1238.82
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 110.6±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.428  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  380.6
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.897E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -1.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.9124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7662  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3566
   Biowin6 (MITI Non-Linear Model):   0.4720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1446
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.5248
     BioHC Half-Life (days)     : 334.7790

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  52.1 Pa (0.391 mm Hg)
  Log Koa (Koawin est  ): 3.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E-008 
       Octanol/air (Koa) model:  1.91E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.08E-006 
       Mackay model           :  4.6E-006 
       Octanol/air (Koa) model:  1.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3409 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.059 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 3.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 1.455 (BCF = 28.52)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00198 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.49  hours
    Half-Life from Model Lake :      111.2  hours   (4.633 days)

 Removal In Wastewater Treatment:
    Total removal:              46.24  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.09  percent
    Total to Air:               43.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.451           1.03         1000       
   Water     30.5            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.354           3.24e+003    0          
     Persistence Time: 216 hr




                    

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