ChemSpider 2D Image | 6',7a'-Diphenyl-4a',7a'-dihydro-5'H-spiro[cyclohexane-1,3'-cyclopenta[e][1,2,4]trioxin]-5'-one | C23H22O4

6',7a'-Diphenyl-4a',7a'-dihydro-5'H-spiro[cyclohexane-1,3'-cyclopenta[e][1,2,4]trioxin]-5'-one

  • Molecular FormulaC23H22O4
  • Average mass362.418 Da
  • Monoisotopic mass362.151794 Da
  • ChemSpider ID170452

More details:






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

6',7a'-Diphenyl-4a',7a'-dihydro-5'H-spiro[cyclohexane-1,3'-cyclopenta[e][1,2,4]trioxin]-5'-one [ACD/IUPAC Name]
Spiro[cyclohexane-1,3'-[5H]cyclopenta[e][1,2,4]trioxin]-5'-one, 4'a,7'a-dihydro-6',7'a-diphenyl- [ACD/Index Name]
124378-34-3 [RN]
6,7a-Diphenylspiro[4a,7a-dihydro-4aH-cyclopenta[2,1-e]1,2,4-trioxane-3,1'-cyclohexane]-5-one
Hexatroxanone
Spiro(cyclohexane-1,3'-(5H)cyclopenta(1,2,4)trioxin)-5'-one, 4'a,7'a-dihydro-6',7'a-diphenyl-, (4'aR-cis)-

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

AIDS166398 [DBID]
AIDS-166398 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 535.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 234.8±30.2 °C
Index of Refraction: 1.634
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4752.68
ACD/KOC (pH 5.5): 14912.34
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4752.68
ACD/KOC (pH 7.4): 14912.34
Polar Surface Area: 45 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 283.2±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) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.19E-007 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):  0.005994
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016366 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -8.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1228
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9869  (months      )
   Biowin4 (Primary Survey Model) :   2.9958  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0878
   Biowin6 (MITI Non-Linear Model):   0.0158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6336
 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):  1.59E-005 Pa (1.19E-007 mm Hg)
  Log Koa (Koawin est  ): 15.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.189 
       Octanol/air (Koa) model:  553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.872 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6066 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.239 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.905 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.392E+005
      Log Koc:  5.144 

 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 = 4.655 (BCF = 4.517e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.151E+007  hours   (4.798E+005 days)
    Half-Life from Model Lake : 1.256E+008  hours   (5.234E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.00211         2.08         1000       
   Water     1.34            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 5.89e+003 hr




                    

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