Dicoumarol C19H12O6 structure

Flashcard maker : Owen Clarke

C19H12O6 structure
Molecular FormulaC19H12O6
Average mass336.295 Da
Density1.6±0.1 g/cm3
Boiling Point620.7±55.0 °C at 760 mmHg
Flash Point231.9±25.0 °C
Molar Refractivity85.4±0.3 cm3
Polarizability33.9±0.5 10-24cm3
Surface Tension80.7±3.0 dyne/cm
Molar Volume213.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy
    • Lambda Max:

      325 FooDB FDB012523
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      290 °C Jean-Claude Bradley Open Melting Point Dataset 25952
      290 °C Biosynth W-203471
      286-289 °C Indofine
      [020509]
      ,
      [020509]
      288-289 °C FooDB FDB012523
    • Experimental Boiling Point:

      620.7 °C Biosynth W-203471
    • Experimental LogP:

      3.548 Vitas-M STK801287
    • Experimental Flash Point:

      231.9 °C Biosynth W-203471
    • Experimental Gravity:

      231.9 g/mL Biosynth W-203471
  • Miscellaneous
    • Appearance:

      Powder Indofine
      [020509]
    • Safety:

      Danger Biosynth W-203471
      GHS07; GHS08; GHS09 Biosynth W-203471
      H302; H372; H411 Biosynth W-203471
      P273; P314 Biosynth W-203471
    • Target Organs:

      Dehydrogenase inhibitor;QOR inhibitor ;VKOR inhibitor TargetMol T0809
    • Compound Source:

      Isol. from Melilotus alba and Anthoxanthum spp. Zerenex Molecular
      [ZBioX-0488]
      synthetic Microsource
      [01500239]
    • Bio Activity:

      Metabolism TargetMol T0809
      NAD(P)H DH1;QOR;VKOR TargetMol T0809
      Orally active anticoagulant; Zerenex Molecular
      [ZBioX-0488]
  • Gas Chromatography
    • Retention Index (Kovats):

      3066 (estimated with error: 89) NIST Spectra mainlib_246974, replib_225178, replib_248671

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

Density: 1.6±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 231.9±25.0 °C
Index of Refraction: 1.731
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 23.97
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 80.7±3.0 dyne/cm
Molar Volume: 213.8±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) = 1.92
 Log Kow (Exper. database match) = 2.07
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 605.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 261.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.69E-017 (Modified Grain method)
 MP (exp database): 290 deg C
 Subcooled liquid VP: 2.36E-014 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): 127.8
 log Kow used: 2.07 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.314E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.07 (exp database)
 Log Kaw used: -11.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.325
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2533
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0563 (weeks )
 Biowin4 (Primary Survey Model) : 4.0794 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8365
 Biowin6 (MITI Non-Linear Model): 0.7518
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7079
 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): 3.15E-012 Pa (2.36E-014 mm Hg)
 Log Koa (Koawin est ): 13.325
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.53E+005 
 Octanol/air (Koa) model: 5.19 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 81.9952 E-12 cm3/molecule-sec
 Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.565 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 177.449982 E-17 cm3/molecule-sec
 Half-Life = 0.006 Days (at 7E11 mol/cm3)
 Half-Life = 9.300 Min
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.8
 Log Koc: 1.072 

 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 = 0.894 (BCF = 7.832)
 log Kow used: 2.07 (expkow database)

 Volatilization from Water:
 Henry LC: 1.36E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.895E+009 hours (3.289E+008 days)
 Half-Life from Model Lake : 8.612E+010 hours (3.589E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 2.31 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.22 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 0.0165 0.148 1000 
 Water 30.7 360 1000 
 Soil 69.1 720 1000 
 Sediment 0.117 3.24e+003 0 
 Persistence Time: 427 hr




 

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