ChemSpider 2D Image | Isobutyl 2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate | C24H26O6

Isobutyl 2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate

  • Molecular FormulaC24H26O6
  • Average mass410.460 Da
  • Monoisotopic mass410.172943 Da
  • ChemSpider ID2070135

More details:






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

2-{[3-(2,5-Diméthylphénoxy)-4-oxo-4H-chromén-7-yl]oxy}propanoate d'isobutyle [French] [ACD/IUPAC Name]
Isobutyl 2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate [ACD/IUPAC Name]
Isobutyl-2-{[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, 2-methylpropyl ester [ACD/Index Name]
2-methylpropyl 2-[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yloxy]propanoate
442151-04-4 [RN]
c24h26o6
isobutyl 2-((3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl)oxy)propanoate

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

EU-0077741 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 522.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 224.9±30.2 °C
Index of Refraction: 1.563
Molar Refractivity: 111.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2512.18
ACD/KOC (pH 5.5): 9448.28
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2512.18
ACD/KOC (pH 7.4): 9448.28
Polar Surface Area: 71 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 344.4±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-008 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):  0.1805
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5569 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -6.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2797
   Biowin2 (Non-Linear Model)     :   0.0660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1847  (months      )
   Biowin4 (Primary Survey Model) :   3.3828  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2323
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5888
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 11.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.1731 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.512 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.100000 E-17 cm3/molecule-sec
      Half-Life =     0.225 Days (at 7E11 mol/cm3)
      Half-Life =      5.393 Hrs
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.7
      Log Koc:  2.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.194E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.118  days   
  Kb Half-Life at pH 7:     251.178  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.055 (BCF = 1135)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+005  hours   (1.274E+004 days)
    Half-Life from Model Lake : 3.335E+006  hours   (1.39E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0152          0.709        1000       
   Water     9.58            1.44e+003    1000       
   Soil      67.9            2.88e+003    1000       
   Sediment  22.5            1.3e+004     0          
     Persistence Time: 2.12e+003 hr




                    

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