ChemSpider 2D Image | 4-Butyl-8-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-one | C19H24O3

4-Butyl-8-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-one

  • Molecular FormulaC19H24O3
  • Average mass300.392 Da
  • Monoisotopic mass300.172546 Da
  • ChemSpider ID1708572

More details:






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

2H-1-Benzopyran-2-one, 4-butyl-8-methyl-7-[(3-methyl-2-buten-1-yl)oxy]- [ACD/Index Name]
4-Butyl-8-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Butyl-8-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Butyl-8-méthyl-7-[(3-méthyl-2-butén-1-yl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
431941-79-6 [RN]
4-butyl-8-methyl-7-(3-methylbut-2-enoxy)chromen-2-one
4-butyl-8-methyl-7-(3-methylbut-2-enyloxy)chromen-2-one
4-Butyl-8-methyl-7-(3-methyl-but-2-enyloxy)-chromen-2-one
4-butyl-8-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
MFCD03029701

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

ZINC02986505 [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: 442.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 189.2±23.3 °C
    Index of Refraction: 1.531
    Molar Refractivity: 88.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4152.68
    ACD/KOC (pH 5.5): 13539.19
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4152.68
    ACD/KOC (pH 7.4): 13539.19
    Polar Surface Area: 36 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 36.9±3.0 dyne/cm
    Molar Volume: 285.4±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) =  5.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  425.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  149.65  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.06E-007  (Modified Grain method)
        Subcooled liquid VP: 1.97E-006 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):  0.0979
           log Kow used: 5.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.059914 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 :   5.36E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.280E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.97  (KowWin est)
      Log Kaw used:  -3.659  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.629
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0737
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8409  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9210  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6266
       Biowin6 (MITI Non-Linear Model):   0.5008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0238
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.000263 Pa (1.97E-006 mm Hg)
      Log Koa (Koawin est  ): 9.629
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0114 
           Octanol/air (Koa) model:  0.00104 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.292 
           Mackay model           :  0.477 
           Octanol/air (Koa) model:  0.0771 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 152.8583 E-12 cm3/molecule-sec
          Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.840 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    56.650002 E-17 cm3/molecule-sec
          Half-Life =     0.020 Days (at 7E11 mol/cm3)
          Half-Life =     29.130 Min
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.385 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.85E+004
          Log Koc:  4.267 
    
     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 = 3.895 (BCF = 7848)
           log Kow used: 5.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      191.1  hours   (7.962 days)
        Half-Life from Model Lake :       2230  hours   (92.91 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.02  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.25  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0194          0.377        1000       
       Water     7.83            360          1000       
       Soil      37.5            720          1000       
       Sediment  54.7            3.24e+003    0          
         Persistence Time: 928 hr
    
    
    
    
                        

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