ChemSpider 2D Image | MFCD02080445 | C16H16O6

MFCD02080445

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID747104

More details:

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

2H-1-Benzopyran-2-one, 5,7-bis(acetyloxy)-4-propyl- [ACD/Index Name]
2-Oxo-4-propyl-2H-chromen-5,7-diyl-diacetat [German] [ACD/IUPAC Name]
2-Oxo-4-propyl-2H-chromene-5,7-diyl diacetate [ACD/IUPAC Name]
5-(ACETYLOXY)-2-OXO-4-PROPYL-2H-CHROMEN-7-YL ACETATE
Diacétate de 2-oxo-4-propyl-2H-chromène-5,7-diyle [French] [ACD/IUPAC Name]
MFCD02080445
(5-acetyloxy-2-oxo-4-propylchromen-7-yl) acetate
101169-75-9 [RN]
7-acetyloxy-2-oxo-4-propylchromen-5-yl acetate
Acetic acid 7-acetoxy-2-oxo-4-propyl-2H-chromen-5-yl ester

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

EU-0005988 [DBID]
IFLab1_001661 [DBID]
UNM000000562601 [DBID]
ZINC00408299 [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: 461.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 205.1±28.8 °C
    Index of Refraction: 1.538
    Molar Refractivity: 76.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.26
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 59.08
    ACD/KOC (pH 5.5): 645.04
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 59.08
    ACD/KOC (pH 7.4): 645.04
    Polar Surface Area: 79 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 244.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-007  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  37.48
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.762E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -6.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1252
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9473  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0956  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9607
   Biowin6 (MITI Non-Linear Model):   0.9060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9005
 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):  0.000507 Pa (3.8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00592 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.176 
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9752 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.670 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): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3436
      Log Koc:  3.536 

 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 = 1.545 (BCF = 35.09)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.674E+005  hours   (1.531E+004 days)
    Half-Life from Model Lake : 4.008E+006  hours   (1.67E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.07  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.0437          1.58         1000       
   Water     19.4            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.279           3.24e+003    0          
     Persistence Time: 651 hr

    Click to predict properties on the Chemicalize site


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