ChemSpider 2D Image | 3-Hexyl-4,8-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one | C20H26O4

3-Hexyl-4,8-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one

  • Molecular FormulaC20H26O4
  • Average mass330.418 Da
  • Monoisotopic mass330.183105 Da
  • ChemSpider ID1536733

More details:

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

2H-1-Benzopyran-2-one, 3-hexyl-4,8-dimethyl-7-(2-oxopropoxy)- [ACD/Index Name]
3-Hexyl-4,8-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Hexyl-4,8-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one [ACD/IUPAC Name]
3-Hexyl-4,8-diméthyl-7-(2-oxopropoxy)-2H-chromén-2-one [French] [ACD/IUPAC Name]
374766-18-4 [RN]
3-hexyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
3-Hexyl-4,8-dimethyl-7-(2-oxo-propoxy)-chromen-2-one
AC1M0Z49
AGN-PC-0KBEEK
AKOS016357988
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02441749 [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: 474.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 207.1±28.8 °C
    Index of Refraction: 1.518
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3035.97
    ACD/KOC (pH 5.5): 10819.91
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3035.97
    ACD/KOC (pH 7.4): 10819.91
    Polar Surface Area: 53 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 307.1±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-009  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  0.342
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.980E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0663
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7521  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8554  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7414
   Biowin6 (MITI Non-Linear Model):   0.6839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1691
 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):  4.03E-005 Pa (3.02E-007 mm Hg)
  Log Koa (Koawin est  ): 11.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0745 
       Octanol/air (Koa) model:  0.0361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.729 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  0.743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4111 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 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): 0.793 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3256
      Log Koc:  3.513 

 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 = 3.245 (BCF = 1759)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.86E+004  hours   (2025 days)
    Half-Life from Model Lake : 5.303E+005  hours   (2.21E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0221          0.284        1000       
   Water     16.9            360          1000       
   Soil      58.2            720          1000       
   Sediment  24.9            3.24e+003    0          
     Persistence Time: 605 hr

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