ChemSpider 2D Image | Isopropyl [(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetate | C18H22O5

Isopropyl [(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetate

  • Molecular FormulaC18H22O5
  • Average mass318.364 Da
  • Monoisotopic mass318.146729 Da
  • ChemSpider ID1623497

More details:

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

[(4-Butyl-2-oxo-2H-chromén-7-yl)oxy]acétate d'isopropyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(4-butyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl [(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetate [ACD/IUPAC Name]
Isopropyl-[(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetat [German] [ACD/IUPAC Name]
(4-Butyl-2-oxo-2H-chromen-7-yloxy)-acetic acid isopropyl ester
428834-80-4 [RN]
methylethyl 2-(4-butyl-2-oxochromen-7-yloxy)acetate
MFCD02921018
propan-2-yl [(4-butyl-2-oxo-2H-chromen-7-yl)oxy]acetate
propan-2-yl 2-(4-butyl-2-oxochromen-7-yl)oxyacetate

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

ZINC02810305 [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: 453.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 198.9±28.8 °C
    Index of Refraction: 1.522
    Molar Refractivity: 85.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 561.28
    ACD/KOC (pH 5.5): 3231.94
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 561.28
    ACD/KOC (pH 7.4): 3231.94
    Polar Surface Area: 62 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 279.6±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  3.242
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.990E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -5.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1847
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0162  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8267
   Biowin6 (MITI Non-Linear Model):   0.8341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3797
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 9.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.00154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3484 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.127 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): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1608
      Log Koc:  3.206 

 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 = 2.429 (BCF = 268.5)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.332E+004  hours   (971.7 days)
    Half-Life from Model Lake : 2.546E+005  hours   (1.061E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.118           1.37         1000       
   Water     22.7            360          1000       
   Soil      73.9            720          1000       
   Sediment  3.29            3.24e+003    0          
     Persistence Time: 501 hr

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