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ChemSpider 2D Image | 7-Methyl-4'-(2-methyl-2-propanyl)-3,4-dihydro-2H-spiro[benzo[c]pyrano[3,2-g]chromene-9,1'-cyclohexane]-5,11(1H,10H)-dione | C26H32O4

7-Methyl-4'-(2-methyl-2-propanyl)-3,4-dihydro-2H-spiro[benzo[c]pyrano[3,2-g]chromene-9,1'-cyclohexane]-5,11(1H,10H)-dione

  • Molecular FormulaC26H32O4
  • Average mass408.530 Da
  • Monoisotopic mass408.230072 Da
  • ChemSpider ID17489235

More details:






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

7-Methyl-4'-(2-methyl-2-propanyl)-3,4-dihydro-2H-spiro[benzo[c]pyrano[3,2-g]chromene-9,1'-cyclohexane]-5,11(1H,10H)-dione [ACD/IUPAC Name]
Spiro[2H,9H-benzo[d]benzo[1,2-b:5,4-b']dipyran-9,1'-cyclohexane]-5,11(10H)-dione, 4'-(1,1-dimethylethyl)-1,2,3,4-tetrahydro-7-methyl- [ACD/Index Name]
4'-tert-butyl-7-methyl-3,4-dihydro-2H-spiro[benzo[c]pyrano[3,2-g]chromene-9,1'-cyclohexane]-5,11(1H,10H)-dione
4'-tert-butyl-7-methylspiro[2,3,4,10-tetrahydro-1H-isochromeno[4,3-g]chromene-9,1'-cyclohexane]-5,11-dione
919739-32-5 [RN]
AGN-PC-00Z3K2
AKOS005555529
c26h32o4
MolPort-000-858-074
STK622179
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 594.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 256.4±30.2 °C
Index of Refraction: 1.588
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 7.34
ACD/BCF (pH 5.5): 223940.91
ACD/KOC (pH 5.5): 235071.81
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 223940.91
ACD/KOC (pH 7.4): 235071.81
Polar Surface Area: 53 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 339.9±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.2E-009 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):  0.0007408
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0083924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -6.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5528
   Biowin2 (Non-Linear Model)     :   0.5530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8569  (months      )
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5296
   Biowin6 (MITI Non-Linear Model):   0.2005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6210
 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):  4.27E-007 Pa (3.2E-009 mm Hg)
  Log Koa (Koawin est  ): 14.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03 
       Octanol/air (Koa) model:  75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4729 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.238E+004
      Log Koc:  4.966 

 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 = 3.031 (BCF = 1074)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.019E+005  hours   (1.258E+004 days)
    Half-Life from Model Lake : 3.294E+006  hours   (1.372E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00292         0.288        1000       
   Water     1.43            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.67e+003 hr




                    

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