ChemSpider 2D Image | 3-Hexyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one | C17H22O3

3-Hexyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

  • Molecular FormulaC17H22O3
  • Average mass274.355 Da
  • Monoisotopic mass274.156891 Da
  • ChemSpider ID4611121

More details:

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

2H-1-Benzopyran-2-one, 3-hexyl-7-hydroxy-4,8-dimethyl- [ACD/Index Name]
3-Hexyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Hexyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
3-Hexyl-7-hydroxy-4,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
405918-92-5 [RN]
3-hexyl-7-hydroxy-4,8-dimethylchromen-2-one
3-Hexyl-7-hydroxy-4,8-dimethyl-chromen-2-one
AC1NVFXA
AGN-PC-0LR671
AKOS001655542
More...

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

EU-0010040 [DBID]
ZINC01902773 [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: 433.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 178.7±21.5 °C
    Index of Refraction: 1.541
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.07
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7273.71
    ACD/KOC (pH 5.5): 20218.06
    ACD/LogD (pH 7.4): 5.36
    ACD/BCF (pH 7.4): 6854.37
    ACD/KOC (pH 7.4): 19052.48
    Polar Surface Area: 47 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 251.4±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 4.1E-007 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):  2.729
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.236E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -6.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0700
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0129  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9211  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6097
   Biowin6 (MITI Non-Linear Model):   0.5680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1791
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 11.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  0.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.2293 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.506 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.492E+004
      Log Koc:  4.397 

 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 = 3.250 (BCF = 1779)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+005  hours   (5001 days)
    Half-Life from Model Lake : 1.309E+006  hours   (5.456E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       0.0209          0.281        1000       
   Water     16.6            360          1000       
   Soil      58.4            720          1000       
   Sediment  25              3.24e+003    0          
     Persistence Time: 616 hr

    Click to predict properties on the Chemicalize site


    Advertisement