ChemSpider 2D Image | 7-Butoxy-3-(3,5-dimethylphenoxy)-4H-chromen-4-one | C21H22O4

7-Butoxy-3-(3,5-dimethylphenoxy)-4H-chromen-4-one

  • Molecular FormulaC21H22O4
  • Average mass338.397 Da
  • Monoisotopic mass338.151794 Da
  • ChemSpider ID1272693

More details:

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

4H-1-Benzopyran-4-one, 7-butoxy-3-(3,5-dimethylphenoxy)- [ACD/Index Name]
7-Butoxy-3-(3,5-dimethylphenoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Butoxy-3-(3,5-dimethylphenoxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-Butoxy-3-(3,5-diméthylphénoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(3,5-dimethylphenoxy)-7-butoxychromen-4-one
307535-14-4 [RN]
7-butoxy-3-(3,5-dimethylphenoxy)chromen-4-one

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

ZINC01768229 [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: 472.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 206.2±28.8 °C
    Index of Refraction: 1.577
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.33
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2772.97
    ACD/KOC (pH 5.5): 10140.42
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2772.97
    ACD/KOC (pH 7.4): 10140.42
    Polar Surface Area: 45 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 44.7±3.0 dyne/cm
    Molar Volume: 290.6±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-008  (Modified Grain method)
    Subcooled liquid VP: 5.16E-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):  0.397
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2887 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 :   1.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -5.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2482
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3023
   Biowin6 (MITI Non-Linear Model):   0.0519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5356
 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):  6.88E-005 Pa (5.16E-007 mm Hg)
  Log Koa (Koawin est  ): 10.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0436 
       Octanol/air (Koa) model:  0.00339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 395.8603 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.454 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.100000 E-17 cm3/molecule-sec
      Half-Life =     0.225 Days (at 7E11 mol/cm3)
      Half-Life =      5.393 Hrs
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  251.7
      Log Koc:  2.401 

 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 = 3.144 (BCF = 1392)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6228  hours   (259.5 days)
    Half-Life from Model Lake : 6.809E+004  hours   (2837 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0191          0.579        1000       
   Water     11.7            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  26.2            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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