ChemSpider 2D Image | 2-Methyl-2-propanyl [(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate | C18H22O5

2-Methyl-2-propanyl [(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC18H22O5
  • Average mass318.364 Da
  • Monoisotopic mass318.146729 Da
  • ChemSpider ID1737376

More details:

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

[(2-Oxo-4-propyl-2H-chromén-7-yl)oxy]acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(2-oxo-4-propyl-2H-1-benzopyran-7-yl)oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
(2-Oxo-4-propyl-2H-chromen-7-yloxy)-acetic acid tert-butyl ester
314742-62-6 [RN]
MFCD02080292
tert-butyl [(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate
TERT-BUTYL 2-(2-OXO-4-PROPYLCHROMEN-7-YL)OXYACETATE
tert-butyl 2-(2-oxo-4-propylchromen-7-yloxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03200518 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 447.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 196.3±28.8 °C
    Index of Refraction: 1.523
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 459.66
    ACD/KOC (pH 5.5): 2801.41
    ACD/LogD (pH 7.4): 3.81
    ACD/BCF (pH 7.4): 459.66
    ACD/KOC (pH 7.4): 2801.41
    Polar Surface Area: 62 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 279.2±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 2.18E-006 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):  50.19
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.367 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 :   2.48E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.513E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -3.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.664
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4130
   Biowin2 (Non-Linear Model)     :   0.8167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6962
   Biowin6 (MITI Non-Linear Model):   0.4998
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0539
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 6.664
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  1.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  9.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.4494 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
      Half-Life =     0.123 Days (at 7E11 mol/cm3)
      Half-Life =      2.953 Hrs
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.6
      Log Koc:  2.257 

 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 = 1.356 (BCF = 22.71)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      423.1  hours   (17.63 days)
    Half-Life from Model Lake :       4765  hours   (198.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.82  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.57  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0395          0.775        1000       
   Water     21.5            900          1000       
   Soil      78.2            1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 962 hr

    Click to predict properties on the Chemicalize site


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