ChemSpider 2D Image | 3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl acetate | C18H22O4

3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl acetate

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID4096743

More details:

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

2H-1-Benzopyran-2-one, 7-(acetyloxy)-3-hexyl-4-methyl- [ACD/Index Name]
3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl acetate [ACD/IUPAC Name]
3-Hexyl-4-methyl-2-oxo-2H-chromen-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-hexyl-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(3-hexyl-4-methyl-2-oxochromen-7-yl) acetate
3-hexyl-4-methyl-2-oxochromen-7-yl acetate
Acetic acid 3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL461269/
MFCD02331233

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

ZINC04746734 [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: 437.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 217.6±25.7 °C
    Index of Refraction: 1.522
    Molar Refractivity: 83.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 5.10
    ACD/BCF (pH 5.5): 4420.93
    ACD/KOC (pH 5.5): 14159.63
    ACD/LogD (pH 7.4): 5.10
    ACD/BCF (pH 7.4): 4420.93
    ACD/KOC (pH 7.4): 14159.63
    Polar Surface Area: 53 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 274.3±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.3275
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.403E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -4.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0604
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1097  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1385  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7730
   Biowin6 (MITI Non-Linear Model):   0.7782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4670
 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):  0.000247 Pa (1.85E-006 mm Hg)
  Log Koa (Koawin est  ): 9.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.00155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.305 
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  0.11 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3321 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.712 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): 0.399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3994
      Log Koc:  3.601 

 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 = 3.412 (BCF = 2580)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1204  hours   (50.16 days)
    Half-Life from Model Lake : 1.328E+004  hours   (553.2 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.021           0.293        1000       
   Water     14.4            360          1000       
   Soil      52.2            720          1000       
   Sediment  33.4            3.24e+003    0          
     Persistence Time: 667 hr

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