coumatetralyl C19H16O3 structure

Flashcard maker : Sabrina Peterson

C19H16O3 structure
Molecular Formula C19H16O3
Average mass 292.328 Da
Density 1.3┬▒0.1 g/cm3
Boiling Point 502.4┬▒50.0 °C at 760 mmHg
Flash Point 214.3┬▒22.9 °C
Molar Refractivity 82.4┬▒0.3 cm3
Polarizability 32.7┬▒0.5 10-24cm3
Surface Tension 61.5┬▒3.0 dyne/cm
Molar Volume 220.0┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      172 ┬░C Jean-Claude Bradley Open Melting Point Dataset 26303
      173-176 ┬░C LabNetwork LN01267119
  • Gas Chromatography
    • Retention Index (Kovats):

      2601 (estimated with error: 89) NIST Spectra mainlib_291854, replib_120582

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

Density: 1.3┬▒0.1 g/cm3
Boiling Point: 502.4┬▒50.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2┬▒3.0 kJ/mol
Flash Point: 214.3┬▒22.9 °C
Index of Refraction: 1.673
Molar Refractivity: 82.4┬▒0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 114.71
ACD/KOC (pH 5.5): 525.16
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 9.06
Polar Surface Area: 47 Å2
Polarizability: 32.7┬▒0.5 10-24cm3
Surface Tension: 61.5┬▒3.0 dyne/cm
Molar Volume: 220.0┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 481.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 189.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.03E-011 (Modified Grain method)
 MP (exp database): 172 deg C
 VP (exp database): 6.38E-11 mm Hg at 20 deg C
 Subcooled liquid VP: 1.81E-009 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.347
 log Kow used: 4.23 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4 mg/L (20 deg C)
 Exper. Ref: TOMLIN,C (1994) @ pH 4.2

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.15628 mg/L
 Wat Sol (Exper. database match) = 4.00
 Exper. Ref: TOMLIN,C (1994) @ pH 4.2

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.19E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.333E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.23 (KowWin est)
 Log Kaw used: -8.048 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.278
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0506
 Biowin2 (Non-Linear Model) : 0.9946
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7036 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6473 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3871
 Biowin6 (MITI Non-Linear Model): 0.2908
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0659
 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): 2.41E-007 Pa (1.81E-009 mm Hg)
 Log Koa (Koawin est ): 12.278
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 12.4 
 Octanol/air (Koa) model: 0.466 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.998 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 52.7221 E-12 cm3/molecule-sec
 Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.434 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
 Half-Life = 0.084 Days (at 7E11 mol/cm3)
 Half-Life = 2.015 Hrs
 Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3261
 Log Koc: 3.513 

 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 = 2.554 (BCF = 358.1)
 log Kow used: 4.23 (estimated)

 Volatilization from Water:
 Henry LC: 2.19E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.571E+006 hours (1.905E+005 days)
 Half-Life from Model Lake : 4.987E+007 hours (2.078E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 41.52 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 41.11 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 0.0525 1.43 1000 
 Water 15.7 900 1000 
 Soil 77.9 1.8e+003 1000 
 Sediment 6.35 8.1e+003 0 
 Persistence Time: 1.18e+003 hr


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