HARMOL C12H10N2O structure – Flashcards

Flashcard maker : Steven Ramirez

Molecular Formula C12H10N2O
Average mass 198.221 Da
Density 1.3±0.1 g/cm3
Boiling Point 552.7±50.0 °C at 760 mmHg
Flash Point 255.0±30.3 °C
Molar Refractivity 57.3±0.4 cm3
Polarizability 22.7±0.5 10-24cm3
Surface Tension 53.7±5.0 dyne/cm
Molar Volume 149.0±5.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 255.0±30.3 °C
Index of Refraction: 1.696
Molar Refractivity: 57.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.28
ACD/LogD (pH 5.5): -0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.73
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.92
Polar Surface Area: 41 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 149.0±5.0 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) = -0.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 357.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): 146.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.08E-006 (Modified Grain method)
 Subcooled liquid VP: 8.59E-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): 8.781e+005
 log Kow used: -0.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.1377e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.34E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.509E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.33 (KowWin est)
 Log Kaw used: -10.019 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.689
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9677
 Biowin2 (Non-Linear Model) : 0.8766
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7875 (weeks )
 Biowin4 (Primary Survey Model) : 3.6261 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3381
 Biowin6 (MITI Non-Linear Model): 0.0589
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3516
 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): 0.0115 Pa (8.59E-005 mm Hg)
 Log Koa (Koawin est ): 9.689
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000262 
 Octanol/air (Koa) model: 0.0012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00937 
 Mackay model : 0.0205 
 Octanol/air (Koa) model: 0.0876 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 229.3901 E-12 cm3/molecule-sec
 Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.560 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 3.260000 E-17 cm3/molecule-sec
 Half-Life = 0.352 Days (at 7E11 mol/cm3)
 Half-Life = 8.437 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 268.6
 Log Koc: 2.429 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.33 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.523E+008 hours (1.468E+007 days)
 Half-Life from Model Lake : 3.843E+009 hours (1.601E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 5.56e-005 0.988 1000 
 Water 38.8 360 1000 
 Soil 61.2 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 580 hr




 

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