ChemSpider 2D Image | 4-Butyl-8-methyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-one | C18H22O4

4-Butyl-8-methyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID2176158

More details:






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

2H-1-Benzopyran-2-one, 4-butyl-8-methyl-7-(1-methyl-2-oxopropoxy)- [ACD/Index Name]
4-Butyl-8-methyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Butyl-8-methyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Butyl-8-méthyl-7-[(3-oxo-2-butanyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
374765-19-2 [RN]
4-butyl-8-methyl-7-(1-methyl-2-oxopropoxy)-2H-chromen-2-one
4-Butyl-8-methyl-7-(1-methyl-2-oxo-propoxy)-chromen-2-one
4-butyl-8-methyl-7-(3-oxobutan-2-yloxy)chromen-2-one
4-butyl-8-methyl-7-[(3-oxobutan-2-yl)oxy]-2H-chromen-2-one
4-BUTYL-8-METHYL-7-[(3-OXOBUTAN-2-YL)OXY]CHROMEN-2-ONE
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 197.7±28.8 °C
Index of Refraction: 1.526
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 203.49
ACD/KOC (pH 5.5): 1563.37
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 203.49
ACD/KOC (pH 7.4): 1563.37
Polar Surface Area: 53 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 273.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  4.459
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7561 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.157E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0796
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6322
   Biowin6 (MITI Non-Linear Model):   0.5552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4864
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 10.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.00585 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4968 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  937.7
      Log Koc:  2.972 

 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 = 2.389 (BCF = 244.9)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.696E+004  hours   (4040 days)
    Half-Life from Model Lake : 1.058E+006  hours   (4.408E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0873          1.3          1000       
   Water     21.2            360          1000       
   Soil      76              720          1000       
   Sediment  2.76            3.24e+003    0          
     Persistence Time: 546 hr




                    

Click to predict properties on the Chemicalize site






Advertisement