1,4-Phthalaldehyde C8H6O2 structure

Flashcard maker : Lily Taylor

C8H6O2 structure
Molecular Formula C8H6O2
Average mass 134.132 Da
Density 1.2±0.1 g/cm3
Boiling Point 246.5±0.0 °C at 760 mmHg
Flash Point 101.7±19.6 °C
Molar Refractivity 39.8±0.3 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 48.4±3.0 dyne/cm
Molar Volume 112.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      115-116 °C SynQuest
      115 °C TCI T0010
      114-117 °C Alfa Aesar
      112-115 °C Merck Millipore 1793, 808617
      115 °C Jean-Claude Bradley Open Melting Point Dataset 13739, 13740
      117 °C Jean-Claude Bradley Open Melting Point Dataset 19135
      116 °C Jean-Claude Bradley Open Melting Point Dataset 13739, 13740, 8446
      114-117 °C Alfa Aesar A14930
      115-116 °C SynQuest 12340, 2615-1-14
      114-116 °C Oakwood
      [169900]
      114-116 °C LabNetwork LN00199218
    • Experimental Boiling Point:

      245 °C Alfa Aesar
      245 °C Alfa Aesar A14930
      245-248 °C SynQuest 12340, 2615-1-14
      245-248 °C LabNetwork LN00199218
    • Experimental Flash Point:

      76 °C Alfa Aesar
      76 °C Alfa Aesar
      76 °F (24.4444 °C)
      Alfa Aesar A14930
      76 °C SynQuest 12340, 2615-1-14
      76 °C LabNetwork LN00199218
    • Experimental Gravity:

      1.06 g/mL Alfa Aesar A14930
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      115 °C TCI
      115 °C TCI T0010
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A14930
      26-37-60 Alfa Aesar A14930
      36/37/38 Alfa Aesar A14930
      H315-H319-H335 Alfa Aesar A14930
      Irritant SynQuest 12340, 2615-1-14
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14930
      R36/37/38 SynQuest 12340, 2615-1-14
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 12340, 2615-1-14
      Warning Alfa Aesar A14930
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14930
  • Gas Chromatography
    • Retention Index (Kovats):

      1284 (estimated with error: 45) NIST Spectra mainlib_230032, replib_159184
    • Retention Index (Normal Alkane):

      1166 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 623278; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      2347 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; Start time: 5 min; CAS no: 623278; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M., Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.), J. Agric. Food Chem., 34(1), 1986, 140-144.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 246.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 101.7±19.6 °C
Index of Refraction: 1.623
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.40
ACD/KOC (pH 5.5): 145.85
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.40
ACD/KOC (pH 7.4): 145.85
Polar Surface Area: 34 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 112.8±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) = 1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 248.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 30.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00402 (Modified Grain method)
 MP (exp database): 117 deg C
 BP (exp database): 246 deg C
 Subcooled liquid VP: 0.0327 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): 5346
 log Kow used: 1.43 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 200 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18275 mg/L
 Wat Sol (Exper. database match) = 200.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.35E-008 atm-m3/mole
 Group Method: 1.47E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.327E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.43 (KowWin est)
 Log Kaw used: -5.863 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.293
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2529
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9474 (weeks )
 Biowin4 (Primary Survey Model) : 4.0475 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1687
 Biowin6 (MITI Non-Linear Model): 0.9903
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6995
 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): 4.36 Pa (0.0327 mm Hg)
 Log Koa (Koawin est ): 7.293
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.88E-007 
 Octanol/air (Koa) model: 4.82E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.49E-005 
 Mackay model : 5.5E-005 
 Octanol/air (Koa) model: 0.000385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.0817 E-12 cm3/molecule-sec
 Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.766 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.99E-005 (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 = 0.399 (BCF = 2.507)
 log Kow used: 1.43 (estimated)

 Volatilization from Water:
 Henry LC: 1.47E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4614 hours (192.3 days)
 Half-Life from Model Lake : 5.043E+004 hours (2101 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.7 7.53 1000 
 Water 37.2 360 1000 
 Soil 62 720 1000 
 Sediment 0.0854 3.24e+003 0 
 Persistence Time: 417 hr




 

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