trans-4-methoxybenzalacetone C11H12O2 structure – Flashcards

Flashcard maker : Matthew Carle

Molecular Formula C11H12O2
Average mass 176.212 Da
Density 1.0±0.1 g/cm3
Boiling Point 319.8±17.0 °C at 760 mmHg
Flash Point 148.3±14.5 °C
Molar Refractivity 53.5±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 36.1±3.0 dyne/cm
Molar Volume 168.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      75-77 °C Matrix Scientific
      75-77 °C Matrix Scientific 043222
      75-77 °C BIONET-Key Organics
      72 °C Biosynth J-501972
      75-77 °C BIONET-Key Organics 8254, 12H-919
    • Experimental Boiling Point:

      319.8 °C Biosynth J-501972
    • Experimental LogP:

      2.118 Vitas-M STK709240
    • Experimental Gravity:

      148.3 g/mL Biosynth J-501972
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 043222
      Irritant/Keep Cold/Store under Argon SynQuest 2917-1-44
  • Gas Chromatography
    • Retention Index (Kovats):

      1425 (estimated with error: 89) NIST Spectra mainlib_242400, replib_73511, replib_287113, replib_249725

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

Density: 1.0±0.1 g/cm3
Boiling Point: 319.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 148.3±14.5 °C
Index of Refraction: 1.549
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.58
ACD/KOC (pH 5.5): 421.33
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.58
ACD/KOC (pH 7.4): 421.33
Polar Surface Area: 26 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 168.0±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) = 2.12
 Log Kow (Exper. database match) = 2.25
 Exper. Ref: Yamagami,C et al. (1998)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 269.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 45.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00625 (Modified Grain method)
 Subcooled liquid VP: 0.00955 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): 688.2
 log Kow used: 2.25 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 101.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.92E-008 atm-m3/mole
 Group Method: 1.94E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.106E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.25 (exp database)
 Log Kaw used: -5.548 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.798
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8024
 Biowin2 (Non-Linear Model) : 0.9090
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7292 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6484 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5469
 Biowin6 (MITI Non-Linear Model): 0.5427
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0657
 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): 1.27 Pa (0.00955 mm Hg)
 Log Koa (Koawin est ): 7.798
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.36E-006 
 Octanol/air (Koa) model: 1.54E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.51E-005 
 Mackay model : 0.000188 
 Octanol/air (Koa) model: 0.00123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 71.9088 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 78.7487 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 109.6
 Log Koc: 2.040 

 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 = 1.033 (BCF = 10.78)
 log Kow used: 2.25 (expkow database)

 Volatilization from Water:
 Henry LC: 1.94E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4008 hours (167 days)
 Half-Life from Model Lake : 4.383E+004 hours (1826 days)

 Removal In Wastewater Treatment:
 Total removal: 2.56 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.46 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 0.133 2.61 1000 
 Water 26.1 900 1000 
 Soil 73.6 1.8e+003 1000 
 Sediment 0.141 8.1e+003 0 
 Persistence Time: 898 hr


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