Maculin C13H9NO4 structure

Flashcard maker : Josephine Mack

Molecular Formula C13H9NO4
Average mass 243.215 Da
Density 1.4±0.1 g/cm3
Boiling Point 408.8±40.0 °C at 760 mmHg
Flash Point 201.0±27.3 °C
Molar Refractivity 65.2±0.3 cm3
Polarizability 25.8±0.5 10-24cm3
Surface Tension 62.7±3.0 dyne/cm
Molar Volume 168.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Miscellaneous
    • Compound Source:

      Esenbeckia leiocarpa Susan Richardson
      [Structure found in ChemSpider, confirmed from ChEMBL and DOI: 10.3390/molecules15129205]
      Isolated from a plant Susan Richardson
      [Structure found in ChemSpider, confirmed from ChEMBL and DOI: 10.3390/molecules15129205]
  • Gas Chromatography
    • Retention Index (Kovats):

      1973 (estimated with error: 174) NIST Spectra mainlib_32606

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

Density: 1.4±0.1 g/cm3
Boiling Point: 408.8±40.0 °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: 201.0±27.3 °C
Index of Refraction: 1.699
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.93
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 23.39
ACD/KOC (pH 7.4): 266.69
Polar Surface Area: 54 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 168.9±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) = 2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 383.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): 148.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.14E-006 (Modified Grain method)
 Subcooled liquid VP: 2.07E-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): 7.649
 log Kow used: 2.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 100.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.61E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.770E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.83 (KowWin est)
 Log Kaw used: -9.725 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.555
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0275
 Biowin2 (Non-Linear Model) : 0.9982
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4873 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7282 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6273
 Biowin6 (MITI Non-Linear Model): 0.5520
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7888
 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): 0.00276 Pa (2.07E-005 mm Hg)
 Log Koa (Koawin est ): 12.555
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00109 
 Octanol/air (Koa) model: 0.881 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0378 
 Mackay model : 0.08 
 Octanol/air (Koa) model: 0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 179.8089 E-12 cm3/molecule-sec
 Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.714 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.124E+004
 Log Koc: 4.051 

 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 = 1.480 (BCF = 30.2)
 log Kow used: 2.83 (estimated)

 Volatilization from Water:
 Henry LC: 4.61E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.981E+008 hours (8.253E+006 days)
 Half-Life from Model Lake : 2.161E+009 hours (9.003E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 4.48 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.37 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 3.77e-005 1.43 1000 
 Water 13.6 900 1000 
 Soil 86.2 1.8e+003 1000 
 Sediment 0.214 8.1e+003 0 
 Persistence Time: 1.74e+003 hr




 

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