ChemSpider 2D Image | 3-(2-Hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl acetate | C15H16O5

3-(2-Hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl acetate

  • Molecular FormulaC15H16O5
  • Average mass276.284 Da
  • Monoisotopic mass276.099762 Da
  • ChemSpider ID579667

More details:

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

2H-1-Benzopyran-2-one, 7-(acetyloxy)-3-(2-hydroxypropyl)-4-methyl- [ACD/Index Name]
3-(2-Hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl acetate [ACD/IUPAC Name]
3-(2-Hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-(2-hydroxypropyl)-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
[3-(2-hydroxypropyl)-4-methyl-2-oxochromen-7-yl] acetate
672890-61-8 [RN]
acetic acid [3-(2-hydroxypropyl)-2-keto-4-methyl-chromen-7-yl] ester

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

MLS000080957 [DBID]
SMR000047515 [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: 448.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 167.2±22.2 °C
    Index of Refraction: 1.553
    Molar Refractivity: 71.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.87
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 22.21
    ACD/KOC (pH 5.5): 320.27
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 22.21
    ACD/KOC (pH 7.4): 320.27
    Polar Surface Area: 73 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 222.7±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-009  (Modified Grain method)
    Subcooled liquid VP: 3.47E-008 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):  559.5
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2745.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.046E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -9.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1231
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0290  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7634
   Biowin6 (MITI Non-Linear Model):   0.7675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6477
 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):  4.63E-006 Pa (3.47E-008 mm Hg)
  Log Koa (Koawin est  ): 11.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  0.0973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4358 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.77
      Log Koc:  1.474 

 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 = 0.443 (BCF = 2.771)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.373E+007  hours   (3.072E+006 days)
    Half-Life from Model Lake : 8.043E+008  hours   (3.351E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.00585         0.292        1000       
   Water     21.4            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 658 hr

    Click to predict properties on the Chemicalize site


    Advertisement