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ChemSpider 2D Image | 2-Methyl-2-propanyl [(8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetate | C20H20O6

2-Methyl-2-propanyl [(8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetate

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID1128841

More details:






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

[(8-Méthoxy-6-oxo-6H-benzo[c]chromén-3-yl)oxy]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(8-methoxy-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD02924004
tert-butyl [(8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl)oxy]acetate
tert-butyl 2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetate
tert-butyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetate
tert-butyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yloxy)acetate

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

ZINC01183909 [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: 513.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 225.4±27.4 °C
    Index of Refraction: 1.566
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1168.27
    ACD/KOC (pH 5.5): 5461.93
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1168.27
    ACD/KOC (pH 7.4): 5461.93
    Polar Surface Area: 71 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 287.7±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) =  3.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  470.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.89  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
        Subcooled liquid VP: 1.48E-007 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):  10.12
           log Kow used: 3.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  21.652 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.11E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.251E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.22  (KowWin est)
      Log Kaw used:  -6.479  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.699
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5269
       Biowin2 (Non-Linear Model)     :   0.9609
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4131  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7054  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6980
       Biowin6 (MITI Non-Linear Model):   0.4249
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0328
     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):  1.97E-005 Pa (1.48E-007 mm Hg)
      Log Koa (Koawin est  ): 9.699
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.152 
           Octanol/air (Koa) model:  0.00123 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.846 
           Mackay model           :  0.924 
           Octanol/air (Koa) model:  0.0894 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 269.5517 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.570 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     6.150000 E-17 cm3/molecule-sec
          Half-Life =     0.186 Days (at 7E11 mol/cm3)
          Half-Life =      4.472 Hrs
       Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  252.5
          Log Koc:  2.402 
    
     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 = 1.778 (BCF = 59.95)
           log Kow used: 3.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.363E+005  hours   (5679 days)
        Half-Life from Model Lake : 1.487E+006  hours   (6.196E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.06  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.92  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       0.0322          0.785        1000       
       Water     18.1            900          1000       
       Soil      81.2            1.8e+003     1000       
       Sediment  0.681           8.1e+003     0          
         Persistence Time: 1.09e+003 hr
    
    
    
    
                        

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