ChemSpider 2D Image | Isopropyl [(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate | C16H18O5

Isopropyl [(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC16H18O5
  • Average mass290.311 Da
  • Monoisotopic mass290.115417 Da
  • ChemSpider ID839764

More details:

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

[(4,8-Diméthyl-2-oxo-2H-chromén-7-yl)oxy]acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4,8-dimethyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl [(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Isopropyl-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(4,8-Dimethyl-2-oxo-2H-chromen-7-yloxy)-acetic acid isopropyl ester
isopropyl 2-((4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy)acetate
methylethyl 2-(4,8-dimethyl-2-oxochromen-7-yloxy)acetate
propan-2-yl [(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetate

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

ZINC00608778 [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: 424.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 187.6±28.8 °C
Index of Refraction: 1.534
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.39
ACD/KOC (pH 5.5): 922.56
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.39
ACD/KOC (pH 7.4): 922.56
Polar Surface Area: 62 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 245.2±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-007  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  29.23
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.607E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -6.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1443
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7051  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7952
   Biowin6 (MITI Non-Linear Model):   0.7898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3431
 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):  0.000648 Pa (4.86E-006 mm Hg)
  Log Koa (Koawin est  ): 9.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00463 
       Octanol/air (Koa) model:  0.000393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.0305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4517 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.089 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.207 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412.9
      Log Koc:  2.616 

 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 = 1.716 (BCF = 51.99)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.728E+004  hours   (1970 days)
    Half-Life from Model Lake : 5.159E+005  hours   (2.15E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.0463          1.36         1000       
   Water     17.4            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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