ChemSpider 2D Image | 6-Hexyl-5-methyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one | C22H28O3

6-Hexyl-5-methyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID1384029

More details:






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

6-Hexyl-5-methyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
6-Hexyl-5-methyl-3-(2-methyl-2-propanyl)-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
6-Hexyl-5-méthyl-3-(2-méthyl-2-propanyl)-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 3-(1,1-dimethylethyl)-6-hexyl-5-methyl- [ACD/Index Name]
3-tert-butyl-6-hexyl-5-methyl-7H-furo[3,2-g]chromen-7-one
3-tert-butyl-6-hexyl-5-methylfuro[3,2-g]chromen-7-one
3-tert-Butyl-6-hexyl-5-methyl-furo[3,2-g]chromen-7-one
6-(tert-butyl)-3-hexyl-4-methylfurano[3,2-g]chromen-2-one
858748-26-2 [RN]
C22H28O3

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

ZINC02093359 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.0±27.3 °C
Index of Refraction: 1.542
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.81
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 244391.63
ACD/KOC (pH 5.5): 250246.16
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 244391.63
ACD/KOC (pH 7.4): 250246.16
Polar Surface Area: 39 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 320.3±3.0 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) =  7.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.002685
       log Kow used: 7.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0026209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.876E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.52  (KowWin est)
  Log Kaw used:  -3.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6841
   Biowin2 (Non-Linear Model)     :   0.9148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.1355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1982
 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):  3.12E-005 Pa (2.34E-007 mm Hg)
  Log Koa (Koawin est  ): 10.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0962 
       Octanol/air (Koa) model:  0.0112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.4621 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.345 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): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.999E+005
      Log Koc:  5.602 

 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 = 4.100 (BCF = 1.26e+004)
       log Kow used: 7.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.92  hours   (2.622 days)
    Half-Life from Model Lake :      841.1  hours   (35.05 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0043          0.278        1000       
   Water     1.98            900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.07e+003 hr




                    

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