ChemSpider 2D Image | 3-Methylene-6,7:10,11-Dibenz-1-Oxaspiro(4.6)Undec-8-En-2-One | C19H14O2

3-Methylene-6,7:10,11-Dibenz-1-Oxaspiro(4.6)Undec-8-En-2-One

  • Molecular FormulaC19H14O2
  • Average mass274.313 Da
  • Monoisotopic mass274.099365 Da
  • ChemSpider ID156340

More details:

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

3-Methylene-6,7:10,11-Dibenz-1-Oxaspiro(4.6)Undec-8-En-2-One
4'-Methylene-3',4'-dihydro-5'H-spiro[dibenzo[a,d][7]annulene-5,2'-furan]-5'-one [ACD/IUPAC Name]
Spiro[5H-dibenzo[a,d]cycloheptene-5,2'(5'H)-furan]-5'-one, 3',4'-dihydro-4'-methylene- [ACD/Index Name]
52978-89-9 [RN]
Spiro(5H-dibenzo(a,d)cycloheptene-5,2'(5'H)-furan)-5'-one, 3',4'-dehydro-4'-methylene-
Spiro[5H-dibenzo[a,d]cycloheptene-5,2'(3'H)-furan]-5'-one, 4',5'-dihydro-4'-methylene-
XMV5IO689C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 199.5±26.1 °C
Index of Refraction: 1.665
Molar Refractivity: 81.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1623.82
ACD/KOC (pH 5.5): 6913.56
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1623.82
ACD/KOC (pH 7.4): 6913.56
Polar Surface Area: 26 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 218.4±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 2.46E-006 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):  0.3633
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -5.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6072
   Biowin2 (Non-Linear Model)     :   0.8130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4176
   Biowin6 (MITI Non-Linear Model):   0.2250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5038
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000328 Pa (2.46E-006 mm Hg)
  Log Koa (Koawin est  ): 9.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00915 
       Octanol/air (Koa) model:  0.00209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.248 
       Mackay model           :  0.423 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2026 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.337500 E-17 cm3/molecule-sec
      Half-Life =     0.044 Days (at 7E11 mol/cm3)
      Half-Life =      1.044 Hrs
   Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.505E+004
      Log Koc:  4.741 

 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 = 2.516 (BCF = 328.1)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.235E+004  hours   (931.1 days)
    Half-Life from Model Lake : 2.439E+005  hours   (1.016E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              38.90  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0304          0.78         1000       
   Water     16.1            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  5.78            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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