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Search term: RDIUVVQMLJOTAO (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Tetracyclo[4.2.2.2~2,5~.0~1,6~]dodeca-3,7,9,11-tetraene | C12H10

Tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene

  • Molecular FormulaC12H10
  • Average mass154.208 Da
  • Monoisotopic mass154.078247 Da
  • ChemSpider ID128055

More details:

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

Tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraen [German] [ACD/IUPAC Name]
Tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene [ACD/Index Name] [ACD/IUPAC Name]
Tétracyclo[4.2.2.22,5.01,6]dodéca-3,7,9,11-tétraène [French] [ACD/IUPAC Name]
2,5-Etheno(4.2.2)propella-3,7,9-triene
2,5-Etheno[4.2.2]propella-3,7,9-triene
88090-38-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 271.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.9±0.8 kJ/mol
Flash Point: 88.8±22.2 °C
Index of Refraction: 1.699
Molar Refractivity: 49.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.11
ACD/KOC (pH 5.5): 480.15
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.11
ACD/KOC (pH 7.4): 480.15
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 127.0±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.284  (Modified Grain method)
    Subcooled liquid VP: 0.318 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):  20.22
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.869E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  0.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3058
   Biowin2 (Non-Linear Model)     :   0.0665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4319  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4600
   Biowin6 (MITI Non-Linear Model):   0.2336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3417
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9532
     BioHC Half-Life (days)     : 897.8948

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.4 Pa (0.318 mm Hg)
  Log Koa (Koawin est  ): 3.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-008 
       Octanol/air (Koa) model:  4.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-006 
       Mackay model           :  5.66E-006 
       Octanol/air (Koa) model:  3.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.3724 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 237.9724 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.539 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.262501 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.349998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.683 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.682 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5586
      Log Koc:  3.747 

 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 = 2.018 (BCF = 104.2)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.0495 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.286  hours
    Half-Life from Model Lake :      118.5  hours   (4.937 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.31  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     7.63  percent
    Total to Air:               87.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.371           0.423        1000       
   Water     56.9            900          1000       
   Soil      38.3            1.8e+003     1000       
   Sediment  4.43            8.1e+003     0          
     Persistence Time: 138 hr

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