ChemSpider 2D Image | Dispiro(2.2.2.2)deca-4,9-diene | C10H12

Dispiro(2.2.2.2)deca-4,9-diene

  • Molecular FormulaC10H12
  • Average mass132.202 Da
  • Monoisotopic mass132.093903 Da
  • ChemSpider ID125323

More details:

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

Dispiro(2.2.2.2)deca-4,9-diene
Dispiro[2.2.2.2]deca-4,9-dien [German] [ACD/IUPAC Name]
Dispiro[2.2.2.2]deca-4,9-diene [ACD/Index Name] [ACD/IUPAC Name]
Dispiro[2.2.2.2]déca-4,9-diène [French] [ACD/IUPAC Name]
36262-33-6 [RN]
Dispiro[2.2.2.2]deca-4,5-diene

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

Density: 1.1±0.1 g/cm3
Boiling Point: 205.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.3±0.8 kJ/mol
Flash Point: 55.1±15.7 °C
Index of Refraction: 1.588
Molar Refractivity: 42.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.71
ACD/KOC (pH 5.5): 536.83
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.71
ACD/KOC (pH 7.4): 536.83
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 37.8±5.0 dyne/cm
Molar Volume: 125.0±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.987
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.166 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.061E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  0.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3167
   Biowin2 (Non-Linear Model)     :   0.0899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5577
   Biowin6 (MITI Non-Linear Model):   0.6381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6065
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.7490
     BioHC Half-Life (days)     : 561.0424

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  296 Pa (2.22 mm Hg)
  Log Koa (Koawin est  ): 3.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-008 
       Octanol/air (Koa) model:  1.75E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-007 
       Mackay model           :  8.11E-007 
       Octanol/air (Koa) model:  1.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9130 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.137 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 5.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1552
      Log Koc:  3.191 

 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 = 2.583 (BCF = 382.4)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.0625 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.184  hours
    Half-Life from Model Lake :      109.3  hours   (4.555 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.85  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    26.16  percent
    Total to Air:               70.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.813           2.21         1000       
   Water     26.1            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 299 hr

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