2-(Acetoxymethyl)-3-(methoxycarbonyl)biphenylene C17H14O4 structure Flashcard

Flashcard maker : Sonia Kelly

C17H14O4 structure
Molecular FormulaC17H14O4
Average mass282.291 Da
Density1.3±0.1 g/cm3
Boiling Point430.3±28.0 °C at 760 mmHg
Flash Point218.7±22.4 °C
Molar Refractivity82.4±0.3 cm3
Polarizability32.6±0.5 10-24cm3
Surface Tension53.8±3.0 dyne/cm
Molar Volume218.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      2233 (estimated with error: 47) NIST Spectra mainlib_103312

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

Density: 1.3±0.1 g/cm3
Boiling Point: 430.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 218.7±22.4 °C
Index of Refraction: 1.677
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 359.21
ACD/KOC (pH 5.5): 2348.12
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 359.21
ACD/KOC (pH 7.4): 2348.12
Polar Surface Area: 53 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 218.6±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) = 3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 360.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 97.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.42E-005 (Modified Grain method)
 Subcooled liquid VP: 7.24E-005 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): 12.17
 log Kow used: 3.64 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.51E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.334E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.64 (KowWin est)
 Log Kaw used: -6.989 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.629
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9615
 Biowin2 (Non-Linear Model) : 0.9992
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8557 (weeks )
 Biowin4 (Primary Survey Model) : 3.8984 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6553
 Biowin6 (MITI Non-Linear Model): 0.5682
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5179
 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): 0.00965 Pa (7.24E-005 mm Hg)
 Log Koa (Koawin est ): 10.629
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000311 
 Octanol/air (Koa) model: 0.0104 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0111 
 Mackay model : 0.0243 
 Octanol/air (Koa) model: 0.455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 148.7001 E-12 cm3/molecule-sec
 Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.863 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 30.464998 E-17 cm3/molecule-sec
 Half-Life = 0.038 Days (at 7E11 mol/cm3)
 Half-Life = 54.168 Min
 Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2416
 Log Koc: 3.383 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.487E-001 L/mol-sec
 Kb Half-Life at pH 8: 23.004 days 
 Kb Half-Life at pH 7: 230.037 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.101 (BCF = 126.1)
 log Kow used: 3.64 (estimated)

 Volatilization from Water:
 Henry LC: 2.51E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.919E+005 hours (1.633E+004 days)
 Half-Life from Model Lake : 4.276E+006 hours (1.782E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 16.63 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 16.42 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0254 0.593 1000 
 Water 19.6 360 1000 
 Soil 79.2 720 1000 
 Sediment 1.16 3.24e+003 0 
 Persistence Time: 611 hr




 

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