3-Benzoylpropionic acid C10H10O3 structure – Flashcards

Flashcard maker : Pat Coker

Molecular Formula C10H10O3
Average mass 178.185 Da
Density 1.2±0.1 g/cm3
Boiling Point 359.7±25.0 °C at 760 mmHg
Flash Point 185.6±19.7 °C
Molar Refractivity 47.1±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 49.3±3.0 dyne/cm
Molar Volume 148.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      118 °C TCI B0868
      114-120 °C Alfa Aesar
      114-117 °C Merck Millipore 2288, 810442
      118 °C Jean-Claude Bradley Open Melting Point Dataset 23716
      117 °C Jean-Claude Bradley Open Melting Point Dataset 3650
      114-120 °C Alfa Aesar A16636
      117 °C Biosynth Q-200364
      114-117 °C LabNetwork LN00206247
    • Experimental LogP:

      1.287 Vitas-M STK328119
      1.4152 Synthon-Lab
    • Experimental Flash Point:

      186 °C Biosynth Q-200364
    • Experimental Gravity:

      186 g/mL Biosynth Q-200364
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      118 °C TCI
      118 °C TCI B0868
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A16636
      36/37/38 Alfa Aesar A16636
      GHS07 Biosynth Q-200364
      H315; H319; H335 Biosynth Q-200364
      H315-H319-H335 Alfa Aesar A16636
      Irritant SynQuest 2629-1-33
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200364
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16636
      Warning Alfa Aesar A16636
      Warning Biosynth Q-200364
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A16636
  • Gas Chromatography
    • Retention Index (Kovats):

      1584 (estimated with error: 89) NIST Spectra mainlib_211214, replib_30969, replib_186494, replib_232250, replib_287526

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

Density: 1.2±0.1 g/cm3
Boiling Point: 359.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 185.6±19.7 °C
Index of Refraction: 1.547
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.80
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 148.6±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) = 1.42
 Log Kow (Exper. database match) = 1.30
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 325.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 98.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.23E-005 (Modified Grain method)
 MP (exp database): 117-119 deg C
 Subcooled liquid VP: 0.000507 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): 1.083e+004
 log Kow used: 1.30 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24431 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 : 9.69E-011 atm-m3/mole
 Group Method: 1.51E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.349E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.30 (exp database)
 Log Kaw used: -8.402 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.702
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8703
 Biowin2 (Non-Linear Model) : 0.9218
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1695 (weeks )
 Biowin4 (Primary Survey Model) : 3.9589 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6209
 Biowin6 (MITI Non-Linear Model): 0.6920
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4240
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0676 Pa (0.000507 mm Hg)
 Log Koa (Koawin est ): 9.702
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.44E-005 
 Octanol/air (Koa) model: 0.00124 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0016 
 Mackay model : 0.00354 
 Octanol/air (Koa) model: 0.09 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.8910 E-12 cm3/molecule-sec
 Half-Life = 1.816 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.788 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00257 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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: 1.30 (expkow database)

 Volatilization from Water:
 Henry LC: 1.51E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.176E+007 hours (2.157E+006 days)
 Half-Life from Model Lake : 5.646E+008 hours (2.353E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 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 0.000327 43.6 1000 
 Water 31.6 360 1000 
 Soil 68.3 720 1000 
 Sediment 0.0687 3.24e+003 0 
 Persistence Time: 632 hr


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