4-Benzoyl-3-hydroxyphenyl methacrylate C17H14O4 structure – Flashcards

Flashcard maker : Suzette Hendon

Molecular Formula C17H14O4
Average mass 282.291 Da
Density 1.2±0.1 g/cm3
Boiling Point 437.4±38.0 °C at 760 mmHg
Flash Point 160.1±20.3 °C
Molar Refractivity 78.1±0.3 cm3
Polarizability 31.0±0.5 10-24cm3
Surface Tension 47.6±3.0 dyne/cm
Molar Volume 231.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      77-79 °C Alfa Aesar
      78 °C Jean-Claude Bradley Open Melting Point Dataset 2699
      77-79 °C Alfa Aesar B22445
      77-78 °C SynQuest 75289, 2629-1-02
    • Experimental Flash Point:

    • Experimental Gravity:

      1.18 g/mL Alfa Aesar B22445
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      26-37 Alfa Aesar B22445
      36/37/38 Alfa Aesar B22445
      GHS07; GHS09 Novochemy
      H315-H319-H335 Alfa Aesar B22445
      H332; H403 Novochemy
      Irritant SynQuest 2629-1-02, 75289
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22445
      P332+P313; P305+P351+P338 Novochemy
      R36/37/38 SynQuest 2629-1-02, 75289
      R52/53 Novochemy
      S22,S24/25,S26,S28,S36/37/39,S45 SynQuest 2629-1-02, 75289
      Warning Alfa Aesar B22445
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22445

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 160.1±20.3 °C
Index of Refraction: 1.590
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 928.36
ACD/KOC (pH 5.5): 4582.36
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 232.91
ACD/KOC (pH 7.4): 1149.64
Polar Surface Area: 64 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 231.5±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) = 3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 408.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 152.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.35E-008 (Modified Grain method)
 Subcooled liquid VP: 1.06E-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): 25.38
 log Kow used: 3.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 971.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.53E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.830E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.94 (KowWin est)
 Log Kaw used: -6.985 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.925
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0381
 Biowin2 (Non-Linear Model) : 0.9952
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7714 (weeks )
 Biowin4 (Primary Survey Model) : 3.6918 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4765
 Biowin6 (MITI Non-Linear Model): 0.3061
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0751
 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): 0.000141 Pa (1.06E-006 mm Hg)
 Log Koa (Koawin est ): 10.925
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0212 
 Octanol/air (Koa) model: 0.0207 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.434 
 Mackay model : 0.629 
 Octanol/air (Koa) model: 0.623 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.3763 E-12 cm3/molecule-sec
 Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.498 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
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2380
 Log Koc: 3.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.898E-001 L/mol-sec
 Kb Half-Life at pH 8: 42.275 days 
 Kb Half-Life at pH 7: 1.157 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.496 (BCF = 31.32)
 log Kow used: 3.94 (estimated)

 Volatilization from Water:
 Henry LC: 2.53E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.888E+005 hours (1.62E+004 days)
 Half-Life from Model Lake : 4.242E+006 hours (1.767E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 27.40 percent
 Total biodegradation: 0.30 percent
 Total sludge adsorption: 27.10 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 0.0673 4.14 1000 
 Water 17.1 360 1000 
 Soil 80.9 720 1000 
 Sediment 1.91 3.24e+003 0 
 Persistence Time: 713 hr


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