ChemSpider 2D Image | MFCD00673248 | C21H16O2

MFCD00673248

  • Molecular FormulaC21H16O2
  • Average mass300.350 Da
  • Monoisotopic mass300.115021 Da
  • ChemSpider ID2963784

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

(1-PYRENE)METHYL METHACRYLATE
1-Pyrenemethyl methacrylate
1-Pyrenylmethyl methacrylate [ACD/IUPAC Name]
1-Pyrenylmethylmethacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 2-methyl-, 1-pyrenylmethyl ester [ACD/Index Name]
86112-79-0 [RN]
Méthacrylate de 1-pyrénylméthyle [French] [ACD/IUPAC Name]
MFCD00673248
Pyrene methacrylate
Pyrenylmethyl methacrylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05225393 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 472.1±14.0 °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: 310.0±11.2 °C
Index of Refraction: 1.734
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13561.39
ACD/KOC (pH 5.5): 31585.75
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13561.39
ACD/KOC (pH 7.4): 31585.75
Polar Surface Area: 26 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 242.7±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  0.008296
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0062862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-008  atm-m3/mole
   Group Method:   2.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.860E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -6.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1214
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8763  (months      )
   Biowin4 (Primary Survey Model) :   2.9411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1934
   Biowin6 (MITI Non-Linear Model):   0.0650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0849
 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):  5.84E-005 Pa (4.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0514 
       Octanol/air (Koa) model:  0.277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.65 
       Mackay model           :  0.804 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8628 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 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): 0.727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.746E+005
      Log Koc:  5.242 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.076E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.041  years  
  Kb Half-Life at pH 7:      20.408  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.861 (BCF = 7255)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.878E+005  hours   (2.033E+004 days)
    Half-Life from Model Lake : 5.322E+006  hours   (2.217E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00977         1.66         1000       
   Water     2.93            1.44e+003    1000       
   Soil      45.6            2.88e+003    1000       
   Sediment  51.5            1.3e+004     0          
     Persistence Time: 4.3e+003 hr




                    

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