Cinnamic acid, cyclohexyl ester C15H18O2 structure – Flashcards

Flashcard maker : Tilly Wilkinson

Molecular Formula C15H18O2
Average mass 230.302 Da
Density 1.1±0.1 g/cm3
Boiling Point 345.5±11.0 °C at 760 mmHg
Flash Point 143.7±16.7 °C
Molar Refractivity 68.1±0.4 cm3
Polarizability 27.0±0.5 10-24cm3
Surface Tension 40.6±5.0 dyne/cm
Molar Volume 216.3±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      195 °C / 12 mm Hg (373.6205 °C / 760 mmHg)
      Food and Agriculture Organization of the United Nations Cyclohexyl cinnamate
    • Experimental Refraction Index:

      1.558-1.564 Food and Agriculture Organization of the United Nations Cyclohexyl cinnamate
  • Miscellaneous
    • Appearance:

      Colourless to light yellow liquid, fruit, peach, cherry, almond like odour Food and Agriculture Organization of the United Nations Cyclohexyl cinnamate
  • Gas Chromatography
    • Retention Index (Kovats):

      1828 (estimated with error: 47) NIST Spectra mainlib_190315

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

Density: 1.1±0.1 g/cm3
Boiling Point: 345.5±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 143.7±16.7 °C
Index of Refraction: 1.543
Molar Refractivity: 68.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 699.47
ACD/KOC (pH 5.5): 3783.45
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 699.47
ACD/KOC (pH 7.4): 3783.45
Polar Surface Area: 26 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 216.3±5.0 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) = 4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 324.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 66.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000215 (Modified Grain method)
 Subcooled liquid VP: 0.000525 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): 3.393
 log Kow used: 4.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.53E-006 atm-m3/mole
 Group Method: 8.29E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.920E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.63 (KowWin est)
 Log Kaw used: -3.512 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.142
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9402
 Biowin2 (Non-Linear Model) : 0.9964
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8524 (weeks )
 Biowin4 (Primary Survey Model) : 3.7493 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5353
 Biowin6 (MITI Non-Linear Model): 0.5085
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0413
 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): 0.07 Pa (0.000525 mm Hg)
 Log Koa (Koawin est ): 8.142
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.29E-005 
 Octanol/air (Koa) model: 3.4E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00155 
 Mackay model : 0.00342 
 Octanol/air (Koa) model: 0.00272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.3344 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 35.9944 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.850 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.566 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5634
 Log Koc: 3.751 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.826E-003 L/mol-sec
 Kb Half-Life at pH 8: 7.773 years 
 Kb Half-Life at pH 7: 77.731 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.862 (BCF = 728.6)
 log Kow used: 4.63 (estimated)

 Volatilization from Water:
 Henry LC: 8.29E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1073 hours (44.72 days)
 Half-Life from Model Lake : 1.184E+004 hours (493.2 days)

 Removal In Wastewater Treatment:
 Total removal: 62.66 percent
 Total biodegradation: 0.57 percent
 Total sludge adsorption: 62.08 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.491 5.95 1000 
 Water 21 360 1000 
 Soil 67.7 720 1000 
 Sediment 10.7 3.24e+003 0 
 Persistence Time: 522 hr




 

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