ChemSpider 2D Image | 3-Dodecyl-5,7-dimethoxy-2-benzofuran-1(3H)-one | C22H34O4

3-Dodecyl-5,7-dimethoxy-2-benzofuran-1(3H)-one

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID2755232

More details:

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

1(3H)-Isobenzofuranone, 3-dodecyl-5,7-dimethoxy- [ACD/Index Name]
3-Dodecyl-5,7-dimethoxy-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-Dodecyl-5,7-dimethoxy-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-Dodécyl-5,7-diméthoxy-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
3-dodecyl-5,7-dimethoxy-3H-2-benzofuran-1-one
667897-60-1 [RN]
AC1MRC84
AGN-PC-0KVPXW
MCULE-9934713501
MolPort-002-845-847

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

AP-782/41885356 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 506.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 218.5±30.2 °C
    Index of Refraction: 1.498
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 7.13
    ACD/LogD (pH 5.5): 7.91
    ACD/BCF (pH 5.5): 601709.00
    ACD/KOC (pH 5.5): 476931.31
    ACD/LogD (pH 7.4): 7.91
    ACD/BCF (pH 7.4): 601709.00
    ACD/KOC (pH 7.4): 476931.31
    Polar Surface Area: 45 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 356.7±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) =  6.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  0.009954
       log Kow used: 6.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047204 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.70  (KowWin est)
  Log Kaw used:  -4.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1214
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9770  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9193
   Biowin6 (MITI Non-Linear Model):   0.9196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9356
 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):  2.45E-005 Pa (1.84E-007 mm Hg)
  Log Koa (Koawin est  ): 10.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.0226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  0.644 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.5493 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.087E+004
      Log Koc:  4.784 

 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 = 2.956 (BCF = 903.2)
       log Kow used: 6.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      840.1  hours   (35 days)
    Half-Life from Model Lake :       9324  hours   (388.5 days)

 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.88  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       0.0179          1.17         1000       
   Water     2.38            900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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