2-Hydroxy-4-isopropylbenzaldehyde C10H12O2 structure – Flashcards

Flashcard maker : James Storer

Molecular Formula C10H12O2
Average mass 164.201 Da
Density 1.1±0.1 g/cm3
Boiling Point 265.5±20.0 °C at 760 mmHg
Flash Point 110.4±14.4 °C
Molar Refractivity 49.1±0.3 cm3
Polarizability 19.5±0.5 10-24cm3
Surface Tension 42.7±3.0 dyne/cm
Molar Volume 149.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1940 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min)=>4C/min =>220C(10min) => 1C/min =>240C; CAS no: 536323; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, F.; Paper, D.H.; Franz, G.; Husnu Can Baser, K., Investigation of the origanum onites L. essential oil using the Chorioallantoic Membrane (CAM) assay, J. Agric. Food Chem., 52, 2004, 251-254., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 536323; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg – Pushkin, 2003, 382-385.) NIST Spectra nist ri
      1941 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 536323; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 17, 2002, 41-45.) 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: 265.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 110.4±14.4 °C
Index of Refraction: 1.570
Molar Refractivity: 49.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.66
ACD/KOC (pH 5.5): 990.67
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 94.13
ACD/KOC (pH 7.4): 866.19
Polar Surface Area: 37 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 149.6±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) = 3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 280.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): 68.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000792 (Modified Grain method)
 Subcooled liquid VP: 0.00205 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): 274.5
 log Kow used: 3.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1066.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.42E-006 atm-m3/mole
 Group Method: 7.92E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.234E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.46 (KowWin est)
 Log Kaw used: -3.854 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.314
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1245
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8401 (weeks )
 Biowin4 (Primary Survey Model) : 3.7786 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7150
 Biowin6 (MITI Non-Linear Model): 0.8428
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5126
 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): 0.273 Pa (0.00205 mm Hg)
 Log Koa (Koawin est ): 7.314
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.1E-005 
 Octanol/air (Koa) model: 5.06E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000396 
 Mackay model : 0.000877 
 Octanol/air (Koa) model: 0.000404 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.3301 E-12 cm3/molecule-sec
 Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.831 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000637 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 266.8
 Log Koc: 2.426 

 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 = 1.967 (BCF = 92.58)
 log Kow used: 3.46 (estimated)

 Volatilization from Water:
 Henry LC: 3.42E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 220.7 hours (9.195 days)
 Half-Life from Model Lake : 2515 hours (104.8 days)

 Removal In Wastewater Treatment:
 Total removal: 12.31 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 11.97 percent
 Total to Air: 0.17 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.544 5.66 1000 
 Water 24.5 360 1000 
 Soil 74 720 1000 
 Sediment 1 3.24e+003 0 
 Persistence Time: 465 hr


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