ChemSpider 2D Image | 4-Butyl-8-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-2H-chromen-2-one | C18H22O3

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

  • Molecular FormulaC18H22O3
  • Average mass286.366 Da
  • Monoisotopic mass286.156891 Da
  • ChemSpider ID1715613

More details:






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

2H-1-Benzopyran-2-one, 4-butyl-8-methyl-7-[(2-methyl-2-propen-1-yl)oxy]- [ACD/Index Name]
4-Butyl-8-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Butyl-8-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Butyl-8-méthyl-7-[(2-méthyl-2-propén-1-yl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-Butyl-8-methyl-7-(2-methyl-allyloxy)-chromen-2-one
4-butyl-8-methyl-7-(2-methylprop-2-enoxy)chromen-2-one
4-butyl-8-methyl-7-(2-methylprop-2-enyloxy)chromen-2-one
4-butyl-8-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
MFCD02920676

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

ZINC02998546 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 427.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 182.3±23.3 °C
Index of Refraction: 1.529
Molar Refractivity: 83.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2524.44
ACD/KOC (pH 5.5): 9481.25
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2524.44
ACD/KOC (pH 7.4): 9481.25
Polar Surface Area: 36 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 270.4±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-007  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  0.2657
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091993 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 :   3.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -3.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0804
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8719  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9412  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6741
   Biowin6 (MITI Non-Linear Model):   0.6028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0298
 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):  0.000648 Pa (4.86E-006 mm Hg)
  Log Koa (Koawin est  ): 9.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00463 
       Octanol/air (Koa) model:  0.000622 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.0474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2223 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 Hrs
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.003E+004
      Log Koc:  4.001 

 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 = 3.577 (BCF = 3777)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      291.4  hours   (12.14 days)
    Half-Life from Model Lake :       3321  hours   (138.4 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.12  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       0.0637          1            1000       
   Water     11.9            360          1000       
   Soil      46.7            720          1000       
   Sediment  41.3            3.24e+003    0          
     Persistence Time: 746 hr




                    

Click to predict properties on the Chemicalize site






Advertisement