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

    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






    Advertisement