ChemSpider 2D Image | tert-butyl [(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate | C22H22O5

tert-butyl [(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate

  • Molecular FormulaC22H22O5
  • Average mass366.407 Da
  • Monoisotopic mass366.146729 Da
  • ChemSpider ID856458

More details:

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

[(7-Méthyl-2-oxo-4-phényl-2H-chromén-5-yl)oxy]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(7-methyl-2-oxo-4-phenyl-2H-1-benzopyran-5-yl)oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl [(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate
314743-42-5 [RN]
tert-butyl 2-(7-methyl-2-oxo-4-phenylchromen-5-yl)oxyacetate
tert-butyl 2-(7-methyl-2-oxo-4-phenylchromen-5-yloxy)acetate
tert-butyl 2-[(7-methyl-2-oxo-4-phenyl-2H-chromen-5-yl)oxy]acetate

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

ZINC00639320 [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: 524.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 228.9±30.2 °C
    Index of Refraction: 1.572
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2533.53
    ACD/KOC (pH 5.5): 9505.69
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2533.53
    ACD/KOC (pH 7.4): 9505.69
    Polar Surface Area: 62 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 305.6±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-009  (Modified Grain method)
    Subcooled liquid VP: 7.06E-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):  5.549
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0552 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.818E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -5.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5183
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4893
   Biowin6 (MITI Non-Linear Model):   0.1578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1835
 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):  9.41E-006 Pa (7.06E-008 mm Hg)
  Log Koa (Koawin est  ): 9.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.000268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.021 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 309.7012 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.866 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.044998 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     45.783 Min
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1954
      Log Koc:  3.291 

 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 = 1.958 (BCF = 90.84)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.776E+004  hours   (740.1 days)
    Half-Life from Model Lake : 1.939E+005  hours   (8081 days)

 Removal In Wastewater Treatment:
    Total removal:              11.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0176          0.397        1000       
   Water     18.1            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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