ChemSpider 2D Image | 6-Hexyl-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one | C21H26O3

6-Hexyl-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID1400702

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

6-Hexyl-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
6-Hexyl-2,3,5,9-tetramethyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
6-Hexyl-2,3,5,9-tétraméthyl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 6-hexyl-2,3,5,9-tetramethyl- [ACD/Index Name]
374766-03-7 [RN]
6-hexyl-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one
AC1LWPLH
AGN-PC-0K93W1
AKOS001666805
MCULE-1822667147
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02126531 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 477.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.3±25.4 °C
    Index of Refraction: 1.554
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.50
    ACD/LogD (pH 5.5): 7.01
    ACD/BCF (pH 5.5): 124112.17
    ACD/KOC (pH 5.5): 154074.34
    ACD/LogD (pH 7.4): 7.01
    ACD/BCF (pH 7.4): 124112.17
    ACD/KOC (pH 7.4): 154074.34
    Polar Surface Area: 39 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 302.4±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-009  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  0.005513
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037098 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.903E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -3.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0388
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4652
   Biowin6 (MITI Non-Linear Model):   0.2272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5497
 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):  3.13E-005 Pa (2.35E-007 mm Hg)
  Log Koa (Koawin est  ): 10.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.4826 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 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): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.532E+005
      Log Koc:  5.404 

 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 = 4.467 (BCF = 2.93e+004)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      116.7  hours   (4.863 days)
    Half-Life from Model Lake :       1425  hours   (59.36 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.00382         0.245        1000       
   Water     2.04            900          1000       
   Soil      28.6            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

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