ChemSpider 2D Image | 3-Hexyl-4-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-2H-chromen-2-one | C20H26O3

3-Hexyl-4-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-2H-chromen-2-one

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID1288646

More details:

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

2H-1-Benzopyran-2-one, 3-hexyl-4-methyl-7-[(2-methyl-2-propen-1-yl)oxy]- [ACD/Index Name]
3-Hexyl-4-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Hexyl-4-methyl-7-[(2-methyl-2-propen-1-yl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
3-Hexyl-4-méthyl-7-[(2-méthyl-2-propén-1-yl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-Hexyl-4-methyl-7-(2-methyl-allyloxy)-chromen-2-one
3-hexyl-4-methyl-7-(2-methylprop-2-enoxy)chromen-2-one
3-hexyl-4-methyl-7-(2-methylprop-2-enyloxy)chromen-2-one
3-hexyl-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
438029-65-3 [RN]
MFCD03029273

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

ZINC01806206 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 453.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 194.5±23.3 °C
    Index of Refraction: 1.518
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.97
    ACD/LogD (pH 5.5): 6.60
    ACD/BCF (pH 5.5): 61458.42
    ACD/KOC (pH 5.5): 93163.94
    ACD/LogD (pH 7.4): 6.60
    ACD/BCF (pH 7.4): 61458.42
    ACD/KOC (pH 7.4): 93163.94
    Polar Surface Area: 36 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 305.1±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.02642
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013627 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.709E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -3.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0124
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8848  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9692  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6504
   Biowin6 (MITI Non-Linear Model):   0.5671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3521
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 9.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.00243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4241 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.924995 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.351 Min
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.413E+004
      Log Koc:  4.533 

 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 = 4.333 (BCF = 2.155e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        123  hours   (5.123 days)
    Half-Life from Model Lake :       1490  hours   (62.08 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0114          0.267        1000       
   Water     5.03            360          1000       
   Soil      31.1            720          1000       
   Sediment  63.9            3.24e+003    0          
     Persistence Time: 1.12e+003 hr

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