ChemSpider 2D Image | 2-Methyl-2-propanyl [(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetate | C24H26O5

2-Methyl-2-propanyl [(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetate

  • Molecular FormulaC24H26O5
  • Average mass394.460 Da
  • Monoisotopic mass394.178009 Da
  • ChemSpider ID1122702

More details:

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

[(3-Benzyl-4,7-diméthyl-2-oxo-2H-chromén-5-yl)oxy]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[[4,7-dimethyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-5-yl]oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
(3-Benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yloxy)-acetic acid tert-butyl ester
MFCD02920533
tert-butyl [(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetate
tert-butyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
tert-butyl 2-[(3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]acetate
tert-butyl 2-[4,7-dimethyl-2-oxo-3-benzylchromen-5-yloxy]acetate

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

ZINC01174817 [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: 544.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 235.6±30.2 °C
    Index of Refraction: 1.565
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8532.79
    ACD/KOC (pH 5.5): 22670.70
    ACD/LogD (pH 7.4): 5.47
    ACD/BCF (pH 7.4): 8532.79
    ACD/KOC (pH 7.4): 22670.70
    Polar Surface Area: 62 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 337.7±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  0.0337
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -6.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0935
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.5280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5833
   Biowin6 (MITI Non-Linear Model):   0.3280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2121
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 12.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  1.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2518 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.106E+004
      Log Koc:  4.613 

 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 = 3.802 (BCF = 6332)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.276E+005  hours   (1.365E+004 days)
    Half-Life from Model Lake : 3.574E+006  hours   (1.489E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.0037          0.276        1000       
   Water     3.58            1.44e+003    1000       
   Soil      39.8            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 3.53e+003 hr

    Click to predict properties on the Chemicalize site


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