1,3-diphenylallyl acetate C17H16O2 structure – Flashcards

Flashcard maker : Pat Coker

Molecular Formula C17H16O2
Average mass 252.308 Da
Density 1.1±0.1 g/cm3
Boiling Point 386.0±21.0 °C at 760 mmHg
Flash Point 155.2±20.4 °C
Molar Refractivity 77.7±0.3 cm3
Polarizability 30.8±0.5 10-24cm3
Surface Tension 43.2±3.0 dyne/cm
Molar Volume 228.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1975 (estimated with error: 47) NIST Spectra mainlib_217318

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

Density: 1.1±0.1 g/cm3
Boiling Point: 386.0±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 155.2±20.4 °C
Index of Refraction: 1.596
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 585.99
ACD/KOC (pH 5.5): 3333.19
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 585.99
ACD/KOC (pH 7.4): 3333.19
Polar Surface Area: 26 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 228.4±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) = 4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 351.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.07E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000122 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): 3.413
 log Kow used: 4.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.6195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.32E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.986E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.48 (KowWin est)
 Log Kaw used: -4.468 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.948
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0578
 Biowin2 (Non-Linear Model) : 0.9992
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8258 (weeks )
 Biowin4 (Primary Survey Model) : 3.7224 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3905
 Biowin6 (MITI Non-Linear Model): 0.3161
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2965
 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): 0.0163 Pa (0.000122 mm Hg)
 Log Koa (Koawin est ): 8.948
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000184 
 Octanol/air (Koa) model: 0.000218 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00662 
 Mackay model : 0.0145 
 Octanol/air (Koa) model: 0.0171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 66.0053 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 73.6053 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 1.945 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.744 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 0.0106 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.718E+004
 Log Koc: 4.235 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec
 Kb Half-Life at pH 8: 130.161 days 
 Kb Half-Life at pH 7: 3.564 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.751 (BCF = 564.2)
 log Kow used: 4.48 (estimated)

 Volatilization from Water:
 Henry LC: 8.32E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1119 hours (46.64 days)
 Half-Life from Model Lake : 1.235E+004 hours (514.4 days)

 Removal In Wastewater Treatment:
 Total removal: 54.98 percent
 Total biodegradation: 0.51 percent
 Total sludge adsorption: 54.45 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 0.183 1.98 1000 
 Water 22.1 360 1000 
 Soil 69.6 720 1000 
 Sediment 8.09 3.24e+003 0 
 Persistence Time: 501 hr




 

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