ChemSpider 2D Image | Avobenzone | C20H22O3

Avobenzone

  • Molecular FormulaC20H22O3
  • Average mass310.387 Da
  • Monoisotopic mass310.156891 Da
  • ChemSpider ID46261

More details:



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

1-(4-Methoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-1,3-propandion [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-3-[4-(2-methyl-2-propanyl)phenyl]-1,3-propanedione [ACD/IUPAC Name]
1-(4-Méthoxyphényl)-3-[4-(2-méthyl-2-propanyl)phényl]-1,3-propanedione [French] [ACD/IUPAC Name]
1-(4-tert-Butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
1,3-Propanedione, 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)- [ACD/Index Name]
1-[4-(1,1-Dimethylethyl)phenyl]-3-(4-methoxyphenyl)-1,3-propanedione
1X1&1&R DV1VR DO1 [WLN]
274-581-6 [EINECS]
4-tert-Butyl-4'-methoxydibenzoylmethane [ACD/IUPAC Name]
70356-09-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D03015 [DBID]
DivK1c_006860 [DBID]
KBio1_001804 [DBID]
KBio2_002195 [DBID]
KBio2_004763 [DBID]
KBio2_007331 [DBID]
KBio3_001879 [DBID]
KBioGR_001592 [DBID]
KBioSS_002195 [DBID]
SPBio_001845 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS09 Biosynth Q-200662
      H410 Biosynth Q-200662
      P273; P501 Biosynth Q-200662
      TBC SynQuest 2718-1-09
      Warning Biosynth Q-200662
    • Target Organs:

      Others TargetMol T0695
    • Compound Source:

      synthetic Microsource [01504190]
    • Bio Activity:

      Avobenzone is an oil soluble ingredient used in sunscreen products to absorb the full spectrum of UVA rays and a dibenzoylmethane derivative. MedChem Express
      Avobenzone is an oil soluble ingredient used in sunscreen products to absorb the full spectrum of UVA rays and a dibenzoylmethane derivative.; Target: Others; Avobenzone is an oil soluble ingredient used in sunscreen products to absorb the full spectrum of UVA rays and a dibenzoylmethane derivative. MedChem Express HY-B0316
      Avobenzone is an oil soluble ingredient used in sunscreen products to absorb the full spectrum of UVA rays and a dibenzoylmethane derivative.;Target: Avobenzone is an oil soluble ingredient used in sunscreen products to absorb the full spectrum of UVA rays and a dibenzoylmethane derivative. It can degrade faster in light in combination with mineral UV absorbers like zinc oxide and titanium dioxide, though with the right coating of the mineral particles this reaction can be reduced. A manganese doped titanium dioxide may be better than undoped titanium dioxide to improve avobenzone's stability. It reacts with minerals to form colored complexes. Manufacturers of avobenzone, like DSM recommend to include a chelator to prevent this from happening. They also recommend to avoid the inclusion of iron and ferric salts, heavy metals, formaldehyde donors and PABA and PABA esters[1]. MedChem Express HY-B0316
      Others MedChem Express HY-B0316
      Others TargetMol T0695

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 463.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 203.1±26.0 °C
Index of Refraction: 1.545
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1961.45
ACD/KOC (pH 5.5): 7914.36
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1952.63
ACD/KOC (pH 7.4): 7878.78
Polar Surface Area: 43 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 287.6±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-006  (Modified Grain method)
    MP  (exp database):  83.5 deg C
    Subcooled liquid VP: 4.95E-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):  1.517
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9394 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.662E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -8.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5614
   Biowin2 (Non-Linear Model)     :   0.1443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1980  (months      )
   Biowin4 (Primary Survey Model) :   3.2792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4038
   Biowin6 (MITI Non-Linear Model):   0.1710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1597
 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):  0.00066 Pa (4.95E-006 mm Hg)
  Log Koa (Koawin est  ): 12.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00455 
       Octanol/air (Koa) model:  0.971 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3757 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.058 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1705
      Log Koc:  3.232 

 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 = 1.929 (BCF = 84.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.158E+006  hours   (2.149E+005 days)
    Half-Life from Model Lake : 5.626E+007  hours   (2.344E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000907        10.1         1000       
   Water     7.67            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  7.75            1.3e+004     0          
     Persistence Time: 3.09e+003 hr




                    

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