ChemSpider 2D Image | 9-Anthryl methacrylate | C18H14O2

9-Anthryl methacrylate

  • Molecular FormulaC18H14O2
  • Average mass262.303 Da
  • Monoisotopic mass262.099365 Da
  • ChemSpider ID613431

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

2-Propenoic acid, 2-methyl-, 9-anthracenyl ester [ACD/Index Name]
9-anthryl 2-methylacrylate
9-Anthryl methacrylate [ACD/IUPAC Name]
9-Anthrylmethacrylat [German] [ACD/IUPAC Name]
Méthacrylate de 9-anthryle [French] [ACD/IUPAC Name]
(9-Anthryl)methacrylate
2-Methyl-2-propenoic acid 9-anthracenyl ester
31645-35-9 [RN]
32468-70-5 [RN]
9-[(2-Methylacryloyl)oxy]anthracene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00087024 [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: 451.6±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 191.1±17.0 °C
    Index of Refraction: 1.657
    Molar Refractivity: 82.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5323.80
    ACD/KOC (pH 5.5): 16174.16
    ACD/LogD (pH 7.4): 5.21
    ACD/BCF (pH 7.4): 5323.80
    ACD/KOC (pH 7.4): 16174.16
    Polar Surface Area: 26 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 223.2±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.18E-007  (Modified Grain method)
    Subcooled liquid VP: 9.92E-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):  0.1144
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.468E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -4.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3623
   Biowin6 (MITI Non-Linear Model):   0.1911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0776
 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):  0.00132 Pa (9.92E-006 mm Hg)
  Log Koa (Koawin est  ): 9.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.000815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0757 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  0.0612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3794 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.841E+004
      Log Koc:  4.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.473E-002  L/mol-sec
  Kb Half-Life at pH 8:     230.984  days   
  Kb Half-Life at pH 7:       6.324  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.030 (BCF = 1071)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1861  hours   (77.54 days)
    Half-Life from Model Lake : 2.044E+004  hours   (851.5 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.35  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           3.67         1000       
   Water     19.4            360          1000       
   Soil      64.6            720          1000       
   Sediment  15.7            3.24e+003    0          
     Persistence Time: 553 hr

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