ChemSpider 2D Image | 7-(3,3-Dimethyl-2-oxobutoxy)-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one | C23H24O5

7-(3,3-Dimethyl-2-oxobutoxy)-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one

  • Molecular FormulaC23H24O5
  • Average mass380.434 Da
  • Monoisotopic mass380.162384 Da
  • ChemSpider ID1116566

More details:

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

2H-1-Benzopyran-2-one, 7-(3,3-dimethyl-2-oxobutoxy)-4-(4-methoxyphenyl)-8-methyl- [ACD/Index Name]
7-(3,3-Dimethyl-2-oxobutoxy)-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(3,3-Dimethyl-2-oxobutoxy)-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one [ACD/IUPAC Name]
7-(3,3-Diméthyl-2-oxobutoxy)-4-(4-méthoxyphényl)-8-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
571207-62-0 [RN]
7-(3,3-dimethyl-2-oxobutoxy)-4-(4-methoxyphenyl)-8-methylchromen-2-one
7-(3,3-Dimethyl-2-oxo-butoxy)-4-(4-methoxy-phenyl)-8-methyl-chromen-2-one
MFCD03712979

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

ZINC01164943 [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: 536.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 282.7±18.1 °C
    Index of Refraction: 1.567
    Molar Refractivity: 105.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.24
    ACD/BCF (pH 5.5): 974.91
    ACD/KOC (pH 5.5): 4798.46
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 974.91
    ACD/KOC (pH 7.4): 4798.46
    Polar Surface Area: 62 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 323.3±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 2.19E-008 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):  4.804
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4746 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 :   1.06E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -7.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3481
   Biowin2 (Non-Linear Model)     :   0.1582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1973  (months      )
   Biowin4 (Primary Survey Model) :   3.4195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4090
   Biowin6 (MITI Non-Linear Model):   0.0780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7716
 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):  2.92E-006 Pa (2.19E-008 mm Hg)
  Log Koa (Koawin est  ): 10.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03 
       Octanol/air (Koa) model:  0.0152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.549 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 332.5110 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.160 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.045002 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     45.783 Min
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  916
      Log Koc:  2.962 

 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 = 1.937 (BCF = 86.56)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.077E+006  hours   (4.489E+004 days)
    Half-Life from Model Lake : 1.175E+007  hours   (4.897E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.53  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.36  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       0.0109          0.384        1000       
   Water     14.4            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  1.04            1.3e+004     0          
     Persistence Time: 1.63e+003 hr

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