ChemSpider 2D Image | Spiro[cyclopropane-1,11'-tricyclo[6.2.1.0~2,7~]undecane]-2',4',6',9'-tetraene | C13H12

Spiro[cyclopropane-1,11'-tricyclo[6.2.1.02,7]undecane]-2',4',6',9'-tetraene

  • Molecular FormulaC13H12
  • Average mass168.234 Da
  • Monoisotopic mass168.093903 Da
  • ChemSpider ID519466

More details:

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

Spiro[cyclopropane-1,11'-tricyclo[6.2.1.02,7]undecane]-2',4',6',9'-tetraene [ACD/IUPAC Name]
1',4'-dihydrospiro[cyclopropane-1,9'-[1,4]methanonaphthalene]
22003-58-3 [RN]
AC1LCADN
AGN-PC-0JTJ3Q
AKOS004902493
MFCD06661621
Spiro(tricyclo[6.2.1.0(2,7)]undeca-2,4,6,9-tetraene-11,1'-cyclopropane
YWPLUGLFBKYCSY-UHFFFAOYSA-N

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

Density: 1.2±0.1 g/cm3
Boiling Point: 269.5±20.0 °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: 112.7±10.3 °C
Index of Refraction: 1.660
Molar Refractivity: 52.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.68
ACD/KOC (pH 5.5): 1752.44
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.68
ACD/KOC (pH 7.4): 1752.44
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 143.3±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0191  (Modified Grain method)
    Subcooled liquid VP: 0.0319 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):  11.16
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.789E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -1.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5929
   Biowin2 (Non-Linear Model)     :   0.5127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4656  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3145  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3444
   Biowin6 (MITI Non-Linear Model):   0.4021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4297
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3266
     BioHC Half-Life (days)     : 2121.0613

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.25 Pa (0.0319 mm Hg)
  Log Koa (Koawin est  ): 5.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-007 
       Octanol/air (Koa) model:  7.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-005 
       Mackay model           :  5.64E-005 
       Octanol/air (Koa) model:  5.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9780 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 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): 4.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.086E+004
      Log Koc:  4.036 

 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 = 2.681 (BCF = 479.6)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00204 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.696  hours
    Half-Life from Model Lake :      127.3  hours   (5.302 days)

 Removal In Wastewater Treatment:
    Total removal:              67.54  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    42.56  percent
    Total to Air:               24.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0855          1.02         1000       
   Water     8.98            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  5.23            8.1e+003     0          
     Persistence Time: 924 hr

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