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Home Page Flashcards 4-Phenylbutyric acid C10H12O2 structure - Flashcards

4-Phenylbutyric acid C10H12O2 structure – Flashcards

Flashcard maker : Emily Kemp

Molecular Formula C10H12O2
Average mass 164.201 Da
Density 1.1±0.1 g/cm3
Boiling Point 290.7±9.0 °C at 760 mmHg
Flash Point 187.9±13.9 °C
Molar Refractivity 46.6±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 43.6±3.0 dyne/cm
Molar Volume 149.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      49-53 °C SynQuest
      52 °C TCI P0643
      49-53 °C Alfa Aesar
      48 °C MolMall
      48-51 °C Merck Millipore 3618, 820986
      48 °C Jean-Claude Bradley Open Melting Point Dataset 13010
      52 °C Jean-Claude Bradley Open Melting Point Dataset 21645, 27702
      51 °C Jean-Claude Bradley Open Melting Point Dataset 5557
      49-53 °C Alfa Aesar A18115
      49-53 °C SynQuest 62405, 2621-1-X9
      50 °C Biosynth Q-200508
      48 °C MolMall 18169
      48 °C LabNetwork LN00196776

    • Experimental Boiling Point:

      165 deg C / 10 mm (340.371 °C / 760 mmHg)
      Alfa Aesar
      165 °C / 10 mm (340.371 °C / 760 mmHg)
      Alfa Aesar A18115
      165 °C / 10 mmHg (340.371 °C / 760 mmHg)
      SynQuest 62405, 2621-1-X9

    • Experimental LogP:

      2.419 Vitas-M STL164372
      2.42 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      113 °C Biosynth Q-200508
      110 °F (43.3333 °C)
      Alfa Aesar A18115
      113 °C SynQuest 62405, 2621-1-X9
      230 °C LabNetwork LN00196776

    • Experimental Gravity:

      113 g/mL Biosynth Q-200508
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      52 °C TCI
      52 °C TCI P0643
  • Miscellaneous

    • Appearance:

      White Crystal Novochemy
      [NC-01213]

    • Safety:

      20/21/36/37/39 Novochemy
      [NC-01213]
      26-37 Alfa Aesar A18115
      36/37/38 Alfa Aesar A18115
      36/37/38 Novochemy
      [NC-01213]
      GHS07 Biosynth Q-200508
      GHS07; GHS09 Novochemy
      [NC-01213]
      H304; H332; H403 Novochemy
      [NC-01213]
      H315; H319; H335 Biosynth Q-200508
      H315-H319-H335 Alfa Aesar A18115
      Irritant SynQuest 2621-1-X9, 62405
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200508
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18115
      P332+P313; P305+P351+P338 Novochemy
      [NC-01213]
      R52/53 Novochemy
      [NC-01213]
      Warning Alfa Aesar A18115
      Warning Biosynth Q-200508
      Warning Novochemy
      [NC-01213]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18115

    • Therapeutical Effect:

      antiinflammatory Microsource
      [00306001]

    • Drug Status:

      experimental Microsource
      [00306001]

    • Compound Source:

      synthetic Microsource
      [00306001]
  • Gas Chromatography

    • Retention Index (Kovats):

      1448 (estimated with error: 51) NIST Spectra mainlib_232280, replib_6067, replib_135631, replib_151674

    • Retention Index (Lee):

      244.61 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1821121; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1408.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 1821121; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

    • Retention Index (Linear):

      1417 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 1821121; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 290.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 187.9±13.9 °C
Index of Refraction: 1.535
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 4.97
ACD/KOC (pH 5.5): 64.34
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 37 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 149.9±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) = 2.78
 Log Kow (Exper. database match) = 2.42
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 298.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 79.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00187 (Modified Grain method)
 MP (exp database): 52 deg C
 BP (exp database): 290 deg C
 Subcooled liquid VP: 0.00331 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): 1394
 log Kow used: 2.42 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 653.21 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 : 7.79E-008 atm-m3/mole
 Group Method: 1.23E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.898E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.42 (exp database)
 Log Kaw used: -5.497 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.917
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9248
 Biowin2 (Non-Linear Model) : 0.9758
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1481 (weeks )
 Biowin4 (Primary Survey Model) : 3.9328 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4890
 Biowin6 (MITI Non-Linear Model): 0.5634
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6941
 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): 0.441 Pa (0.00331 mm Hg)
 Log Koa (Koawin est ): 7.917
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.8E-006 
 Octanol/air (Koa) model: 2.03E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000245 
 Mackay model : 0.000544 
 Octanol/air (Koa) model: 0.00162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.7886 E-12 cm3/molecule-sec
 Half-Life = 1.217 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.604 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000394 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.07
 Log Koc: 1.950 

 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: 2.42 (expkow database)

 Volatilization from Water:
 Henry LC: 1.23E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.1E+004 hours (2542 days)
 Half-Life from Model Lake : 6.655E+005 hours (2.773E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.89 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.79 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 0.201 29.2 1000 
 Water 19.9 360 1000 
 Soil 79.8 720 1000 
 Sediment 0.122 3.24e+003 0 
 Persistence Time: 705 hr

Click to predict properties on the Chemicalize site

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