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ChemSpider 2D Image | oxybenzone | C14H12O3

oxybenzone

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID4471

More details:



Featured data source



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

(2-Hydroxy-4-methoxyphenyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2-Hydroxy-4-methoxyphenyl)(phenyl)methanone [ACD/IUPAC Name]
(2-Hydroxy-4-méthoxyphényl)(phényl)méthanone [French] [ACD/IUPAC Name]
131-57-7 [RN]
205-031-5 [EINECS]
2096
2-hydroxy-4-methoxy benzophenone
2-Hydroxy-4-methoxybenzophenone
2-hydroxy-4-methoxyphenyl phenyl ketone
Benzophenone, 2-hydroxy-4-methoxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

95OOS7VE0Y [DBID]
55550_FLUKA [DBID]
AI3-23644 [DBID]
AIDS042617 [DBID]
AIDS-042617 [DBID]
BRN 1913145 [DBID]
C14285 [DBID]
CCRIS 1078 [DBID]
DivK1c_000184 [DBID]
H36206_ALDRICH [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 370.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 140.5±17.2 °C
Index of Refraction: 1.596
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 519.93
ACD/KOC (pH 5.5): 3052.12
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 309.75
ACD/KOC (pH 7.4): 1818.30
Polar Surface Area: 47 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 190.0±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) =  3.52
    Log Kow (Exper. database match) =  3.79
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.62E-006  (Modified Grain method)
    MP  (exp database):  65.5 deg C
    BP  (exp database):  155 @ 5 mm Hg deg C
    Subcooled liquid VP: 1.59E-005 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):  68.56
       log Kow used: 3.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2295.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (exp database)
  Log Kaw used:  -6.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0215
   Biowin2 (Non-Linear Model)     :   0.9862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4764
   Biowin6 (MITI Non-Linear Model):   0.3921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0781
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 10.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.00247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1268
      Log Koc:  3.103 

 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 = 1.378 (BCF = 23.89)
       log Kow used: 3.79 (expkow database)

 Volatilization from Water:
    Henry LC:  1.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.897E+004  hours   (2457 days)
    Half-Life from Model Lake : 6.434E+005  hours   (2.681E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.037           1.28         1000       
   Water     15.4            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  2.22            8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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