ChemSpider 2D Image | 2-Methyl-7-(3-methyl-but-2-enyloxy)-3-phenoxy-chromen-4-one | C21H20O4

2-Methyl-7-(3-methyl-but-2-enyloxy)-3-phenoxy-chromen-4-one

  • Molecular FormulaC21H20O4
  • Average mass336.381 Da
  • Monoisotopic mass336.136169 Da
  • ChemSpider ID702337

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

2-Methyl-7-(3-methyl-but-2-enyloxy)-3-phenoxy-chromen-4-one
2-Methyl-7-[(3-methyl-2-buten-1-yl)oxy]-3-phenoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-Methyl-7-[(3-methyl-2-buten-1-yl)oxy]-3-phenoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-Méthyl-7-[(3-méthyl-2-butén-1-yl)oxy]-3-phénoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-methyl-7-[(3-methyl-2-butenyl)oxy]-3-phenoxy-4H-chromen-4-one
2-methyl-7-[(3-methylbut-2-en-1-yl)oxy]-3-phenoxy-4H-chromen-4-one
4H-1-Benzopyran-4-one, 2-methyl-7-[(3-methyl-2-buten-1-yl)oxy]-3-phenoxy- [ACD/Index Name]
MFCD01544109 [MDL number]
2-methyl-7-((3-methylbut-2-en-1-yl)oxy)-3-phenoxy-4H-chromen-4-one
2-methyl-7-(3-methylbut-2-enoxy)-3-phenoxychromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00310648 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 467.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 204.3±28.8 °C
    Index of Refraction: 1.585
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3731.07
    ACD/KOC (pH 5.5): 12540.43
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3731.07
    ACD/KOC (pH 7.4): 12540.43
    Polar Surface Area: 45 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 43.7±3.0 dyne/cm
    Molar Volume: 286.0±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-008  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  0.1577
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.835E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -5.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1180
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2810  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5374
   Biowin6 (MITI Non-Linear Model):   0.2877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1467
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.52E-005 Pa (4.14E-007 mm Hg)
  Log Koa (Koawin est  ): 11.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0543 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.663 
       Mackay model           :  0.813 
       Octanol/air (Koa) model:  0.712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.5054 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.231 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    71.437500 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.100 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.738 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.107E+004
      Log Koc:  4.492 

 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 = 2.676 (BCF = 474.4)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.833E+004  hours   (763.6 days)
    Half-Life from Model Lake : 2.001E+005  hours   (8337 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00654         0.257        1000       
   Water     7.41            900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  45.6            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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