ChemSpider 2D Image | MFCD02222035 | C21H26O5

MFCD02222035

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID1556240

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

[(2-Éthyl-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yl)oxy]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2-ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2-ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(2-ethyl-7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl)oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD02222035
tert-butyl [(2-ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl)oxy]acetate
(2-Ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-acetic acid tert-butyl ester
TERT-BUTYL ((2-ET-6-OXO-7,8,9,10-TETRAHYDRO-6H-BENZO(C)CHROMEN-3-YL)OXY)ACETATE
tert-butyl 2-({4-ethyl-9-oxo-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-5-yl}oxy)acetate
tert-butyl 2-(2-ethyl-6-oxo-7,8,9,10-tetrahydrobenzo[1,2-c]chromen-3-yloxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_002550 [DBID]
EU-0043512 [DBID]
UNM000000613601 [DBID]
ZINC02603811 [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: 504.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 220.0±30.2 °C
    Index of Refraction: 1.555
    Molar Refractivity: 97.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3663.35
    ACD/KOC (pH 5.5): 12377.09
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3663.35
    ACD/KOC (pH 7.4): 12377.09
    Polar Surface Area: 62 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 46.3±5.0 dyne/cm
    Molar Volume: 302.2±5.0 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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  0.2171
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.473E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -5.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9279
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6868
   Biowin6 (MITI Non-Linear Model):   0.5893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0614
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 10.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8958 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5191
      Log Koc:  3.715 

 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 = 3.271 (BCF = 1867)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.447E+004  hours   (1020 days)
    Half-Life from Model Lake : 2.671E+005  hours   (1.113E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.000797        0.0255       1000       
   Water     10.3            900          1000       
   Soil      56.5            1.8e+003     1000       
   Sediment  33.2            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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