Found 1 result

Search term: BEZFFZVFFJIJHB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Ethyl {[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate | C21H20O6

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

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID1003409

More details:

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

acetic acid, 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4H-1-benzopyran-7-yl]oxy]-, ethyl ester
Ethyl {[3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
442150-85-8 [RN]
ethyl 2-((3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl)oxy)acetate
ethyl 2-[3-(2,5-dimethylphenoxy)-4-oxochromen-7-yloxy]acetate

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

ZINC00948932 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 218.3±28.8 °C
Index of Refraction: 1.581
Molar Refractivity: 98.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 624.74
ACD/KOC (pH 5.5): 3489.51
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 624.74
ACD/KOC (pH 7.4): 3489.51
Polar Surface Area: 71 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 294.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.89E-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):  1.127
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11471 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 :   3.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.989E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -7.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2582
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1787  (months      )
   Biowin4 (Primary Survey Model) :   3.6173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9010
   Biowin6 (MITI Non-Linear Model):   0.7991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2671
 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):  1.19E-005 Pa (8.89E-008 mm Hg)
  Log Koa (Koawin est  ): 12.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.253 
       Octanol/air (Koa) model:  0.338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.901 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.1149 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4774
      Log Koc:  3.679 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.732 (BCF = 53.91)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.556E+006  hours   (1.482E+005 days)
    Half-Life from Model Lake : 3.879E+007  hours   (1.616E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0112          0.934        1000       
   Water     10.2            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  5.58            1.3e+004     0          
     Persistence Time: 2.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement