ChemSpider 2D Image | 4'-Hydroxy-10'-methyl-4-(2-methyl-2-propanyl)-6'-propyl-3',4'-dihydro-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-8'-one | C25H34O4

4'-Hydroxy-10'-methyl-4-(2-methyl-2-propanyl)-6'-propyl-3',4'-dihydro-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-8'-one

  • Molecular FormulaC25H34O4
  • Average mass398.535 Da
  • Monoisotopic mass398.245697 Da
  • ChemSpider ID21367750

More details:

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

4'-Hydroxy-10'-methyl-4-(2-methyl-2-propanyl)-6'-propyl-3',4'-dihydro-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-8'-one [ACD/IUPAC Name]
Spiro[2H,8H-benzo[1,2-b:5,4-b']dipyran-2,1'-cyclohexan]-8-one, 4'-(1,1-dimethylethyl)-3,4-dihydro-4-hydroxy-10-methyl-6-propyl- [ACD/Index Name]
1014086-41-9 [RN]
4-tert-butyl-4'-hydroxy-10'-methyl-6'-propyl-3',4'-dihydro-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-8'-one
4'-tert-butyl-4-hydroxy-10-methyl-6-propylspiro[3,4-dihydropyrano[3,2-g]chromene-2,1'-cyclohexane]-8-one
AGN-PC-01KL8X
AKOS005552567
MCULE-5802712788
MolPort-005-914-217
STK618932
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 538.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.8±3.0 kJ/mol
    Flash Point: 178.1±23.6 °C
    Index of Refraction: 1.574
    Molar Refractivity: 113.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.84
    ACD/LogD (pH 5.5): 6.51
    ACD/BCF (pH 5.5): 52406.61
    ACD/KOC (pH 5.5): 83122.44
    ACD/LogD (pH 7.4): 6.51
    ACD/BCF (pH 7.4): 52406.61
    ACD/KOC (pH 7.4): 83122.44
    Polar Surface Area: 56 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 47.9±5.0 dyne/cm
    Molar Volume: 343.8±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-013  (Modified Grain method)
    Subcooled liquid VP: 3.61E-011 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):  0.009274
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019717 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -8.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7094
   Biowin2 (Non-Linear Model)     :   0.8728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0614  (months      )
   Biowin4 (Primary Survey Model) :   3.3329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6195
   Biowin6 (MITI Non-Linear Model):   0.3316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6843
 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):  4.81E-009 Pa (3.61E-011 mm Hg)
  Log Koa (Koawin est  ): 15.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  623 
       Octanol/air (Koa) model:  423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.7220 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.517E+004
      Log Koc:  4.401 

 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 = 4.714 (BCF = 5.177e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.999E+006  hours   (2.916E+005 days)
    Half-Life from Model Lake : 7.635E+007  hours   (3.181E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0126          1.32         1000       
   Water     1.53            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.65e+003 hr

    Click to predict properties on the Chemicalize site


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