4-benzyloxy benzoic acid C14H12O3 structure – Flashcards

Flashcard maker : Joseph Fraser

Molecular Formula C14H12O3
Average mass 228.243 Da
Density 1.2±0.1 g/cm3
Boiling Point 396.3±17.0 °C at 760 mmHg
Flash Point 152.3±14.4 °C
Molar Refractivity 64.3±0.3 cm3
Polarizability 25.5±0.5 10-24cm3
Surface Tension 50.7±3.0 dyne/cm
Molar Volume 186.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      190 °C TCI B1665
      189-192 °C (Literature) Indofine
      187-191 °C Alfa Aesar
      186-188 °C Manchester Organics D23233
      189 °C Jean-Claude Bradley Open Melting Point Dataset 4647
      186-188 °C Matrix Scientific
      187-191 °C Alfa Aesar A15715
      186-188 °C Matrix Scientific 006548
      186-188 °C SynQuest 73090, 2721-1-05
      186-188 °C Oakwood
      186-188 °C LabNetwork LN00119295
      189-192 °C (Literature) Indofine
    • Experimental LogP:

      3.615 Vitas-M STK082711
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      190 °C TCI
      190 °C TCI B1665
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A15715
      36/37/38 Alfa Aesar A15715
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15715
      H315-H319-H335 Alfa Aesar A15715
      Irritant SynQuest 2721-1-05, 73090
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15715
      Warning Alfa Aesar A15715
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15715
      Xn Abblis Chemicals AB1007671
  • Gas Chromatography
    • Retention Index (Kovats):

      2012 (estimated with error: 89) NIST Spectra mainlib_136463, replib_133969, replib_237526

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

Density: 1.2±0.1 g/cm3
Boiling Point: 396.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 152.3±14.4 °C
Index of Refraction: 1.606
Molar Refractivity: 64.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 49.35
ACD/KOC (pH 5.5): 281.42
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 6.18
Polar Surface Area: 47 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 186.7±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) = 3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 376.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.36E-006 (Modified Grain method)
 Subcooled liquid VP: 3.03E-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): 23.15
 log Kow used: 3.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.8166 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.18E-010 atm-m3/mole
 Group Method: 4.77E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.062E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.66 (KowWin est)
 Log Kaw used: -7.674 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.334
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0757
 Biowin2 (Non-Linear Model) : 0.9980
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7465 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6082 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6236
 Biowin6 (MITI Non-Linear Model): 0.6594
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6316
 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): 0.00404 Pa (3.03E-005 mm Hg)
 Log Koa (Koawin est ): 11.334
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000743 
 Octanol/air (Koa) model: 0.053 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0261 
 Mackay model : 0.0561 
 Octanol/air (Koa) model: 0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.0248 E-12 cm3/molecule-sec
 Half-Life = 0.562 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.747 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 414.9
 Log Koc: 2.618 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 3.66 (estimated)

 Volatilization from Water:
 Henry LC: 4.77E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.854E+006 hours (7.727E+004 days)
 Half-Life from Model Lake : 2.023E+007 hours (8.429E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 17.21 percent
 Total biodegradation: 0.22 percent
 Total sludge adsorption: 17.00 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 0.00359 13.5 1000 
 Water 11.4 900 1000 
 Soil 87.4 1.8e+003 1000 
 Sediment 1.21 8.1e+003 0 
 Persistence Time: 1.85e+003 hr


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