ChemSpider 2D Image | 3-Hexyl-7-methoxy-4-methyl-2H-chromen-2-one | C17H22O3

3-Hexyl-7-methoxy-4-methyl-2H-chromen-2-one

  • Molecular FormulaC17H22O3
  • Average mass274.355 Da
  • Monoisotopic mass274.156891 Da
  • ChemSpider ID4096989

More details:

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

2H-1-Benzopyran-2-one, 3-hexyl-7-methoxy-4-methyl- [ACD/Index Name]
3-Hexyl-7-methoxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Hexyl-7-methoxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
3-Hexyl-7-méthoxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-hexyl-7-methoxy-4-methylchromen-2-one
438029-49-3 [RN]
MFCD03029269

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

ZINC04749542 [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: 410.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 174.1±21.9 °C
    Index of Refraction: 1.518
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7655.23
    ACD/KOC (pH 5.5): 20976.25
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7655.23
    ACD/KOC (pH 7.4): 20976.25
    Polar Surface Area: 36 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 35.7±3.0 dyne/cm
    Molar Volume: 260.7±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-007  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  0.6985
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.884E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -3.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0314
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9733  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0270  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7078
   Biowin6 (MITI Non-Linear Model):   0.7191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4732
 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):  0.00105 Pa (7.85E-006 mm Hg)
  Log Koa (Koawin est  ): 8.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.000199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0938 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.0157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0203 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.915 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): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6489
      Log Koc:  3.812 

 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 = 3.261 (BCF = 1823)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      234.8  hours   (9.784 days)
    Half-Life from Model Lake :       2700  hours   (112.5 days)

 Removal In Wastewater Treatment:
    Total removal:              81.69  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.95  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0231          0.287        1000       
   Water     16.7            360          1000       
   Soil      57.6            720          1000       
   Sediment  25.7            3.24e+003    0          
     Persistence Time: 602 hr

    Click to predict properties on the Chemicalize site


    Advertisement