ChemSpider 2D Image | 7-(3,3-Dimethyl-2-oxo-butoxy)-8-methyl-4-phenyl-chromen-2-one | C22H22O4

7-(3,3-Dimethyl-2-oxo-butoxy)-8-methyl-4-phenyl-chromen-2-one

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID854749

More details:

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

2H-1-Benzopyran-2-one, 7-(3,3-dimethyl-2-oxobutoxy)-8-methyl-4-phenyl- [ACD/Index Name]
7-(3,3-Dimethyl-2-oxobutoxy)-8-methyl-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-(3,3-Dimethyl-2-oxobutoxy)-8-methyl-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
7-(3,3-Diméthyl-2-oxobutoxy)-8-méthyl-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-(3,3-Dimethyl-2-oxo-butoxy)-8-methyl-4-phenyl-chromen-2-one
335418-84-3 [RN]
7-(3,3-dimethyl-2-oxobutoxy)-8-methyl-4-phenylchromen-2-one

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

BAS 02236074 [DBID]
BIM-0002619.P001 [DBID]
CBMicro_002655 [DBID]
ZINC00634061 [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: 508.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 222.2±30.2 °C
Index of Refraction: 1.575
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1566.27
ACD/KOC (pH 5.5): 6737.26
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1566.27
ACD/KOC (pH 7.4): 6737.26
Polar Surface Area: 53 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 299.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-009  (Modified Grain method)
    Subcooled liquid VP: 8.64E-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):  8.582
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.631 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 :   1.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.468E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -6.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3585
   Biowin2 (Non-Linear Model)     :   0.1552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3109
   Biowin6 (MITI Non-Linear Model):   0.0560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7473
 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):  1.15E-005 Pa (8.64E-008 mm Hg)
  Log Koa (Koawin est  ): 9.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  0.000738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.0557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.2974 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.581 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): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1287
      Log Koc:  3.110 

 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 = 1.875 (BCF = 75)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.157E+004  hours   (2566 days)
    Half-Life from Model Lake : 6.719E+005  hours   (2.8E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0175          0.395        1000       
   Water     18.3            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.909           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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