ChemSpider 2D Image | Butyl (2R)-2-{[3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate | C24H26O6

Butyl (2R)-2-{[3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate

  • Molecular FormulaC24H26O6
  • Average mass410.460 Da
  • Monoisotopic mass410.172943 Da
  • ChemSpider ID1275855

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-{[3-(4-Éthylphénoxy)-4-oxo-4H-chromén-7-yl]oxy}propanoate de butyle [French] [ACD/IUPAC Name]
Butyl (2R)-2-{[3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate [ACD/IUPAC Name]
Butyl-(2R)-2-{[3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[3-(4-ethylphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, butyl ester, (2R)- [ACD/Index Name]

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

ZINC01775089 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 523.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 225.2±30.2 °C
Index of Refraction: 1.563
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2896.89
ACD/KOC (pH 5.5): 10462.77
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2896.89
ACD/KOC (pH 7.4): 10462.77
Polar Surface Area: 71 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 344.3±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.1744
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0662 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 :   4.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.875E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -6.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3334
   Biowin2 (Non-Linear Model)     :   0.2005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2514
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1624
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 11.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.3918 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.272 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): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.8
      Log Koc:  2.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.972E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.135  days   
  Kb Half-Life at pH 7:     161.355  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.068 (BCF = 1170)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.545E+005  hours   (1.061E+004 days)
    Half-Life from Model Lake : 2.777E+006  hours   (1.157E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0265          0.802        1000       
   Water     12.4            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  22.3            8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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