ChemSpider 2D Image | 10'-Methyl-4-(2-methyl-2-propanyl)-6'-propyl-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-8'-one | C25H32O3

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

  • Molecular FormulaC25H32O3
  • Average mass380.520 Da
  • Monoisotopic mass380.235138 Da
  • ChemSpider ID17487343

More details:






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

10'-Methyl-4-(2-methyl-2-propanyl)-6'-propyl-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)-10-methyl-6-propyl- [ACD/Index Name]
4-tert-butyl-10'-methyl-6'-propyl-8'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-8'-one
4-tert-butyl-10'-methyl-6'-propylspiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
929964-08-9 [RN]
c25h32o3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 224.0±24.7 °C
Index of Refraction: 1.573
Molar Refractivity: 111.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 279136.13
ACD/KOC (pH 5.5): 275225.81
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 279136.13
ACD/KOC (pH 7.4): 275225.81
Polar Surface Area: 36 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 339.2±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) =  7.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.001851
       log Kow used: 7.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00091924 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.374E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -4.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5041
   Biowin2 (Non-Linear Model)     :   0.6159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0139  (months      )
   Biowin4 (Primary Survey Model) :   3.2965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5113
   Biowin6 (MITI Non-Linear Model):   0.1603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7627
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 11.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.0678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.8334 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 Hrs
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.219E+005
      Log Koc:  5.625 

 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 = 4.241 (BCF = 1.743e+004)
       log Kow used: 7.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      492.8  hours   (20.53 days)
    Half-Life from Model Lake :       5540  hours   (230.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0181          1.97         1000       
   Water     1.44            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.73e+003 hr




                    

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