canthin-6-one N-oxide C14H8N2O2 structure

C14H8N2O2 structure
Molecular Formula C14H8N2O2
Average mass 236.225 Da
Density 1.5±0.1 g/cm3
Boiling Point 452.2±37.0 °C at 760 mmHg
Flash Point 227.3±26.5 °C
Molar Refractivity 66.5±0.5 cm3
Polarizability 26.4±0.5 10-24cm3
Surface Tension 65.4±7.0 dyne/cm
Molar Volume 160.1±7.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 452.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.3±26.5 °C
Index of Refraction: 1.769
Molar Refractivity: 66.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.12
ACD/KOC (pH 5.5): 141.90
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.12
ACD/KOC (pH 7.4): 141.90
Polar Surface Area: 47 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 65.4±7.0 dyne/cm
Molar Volume: 160.1±7.0 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) = 0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 440.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 184.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.18E-009 (Modified Grain method)
 Subcooled liquid VP: 1.48E-007 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): 308.5
 log Kow used: 0.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1161.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.218E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8448
 Biowin2 (Non-Linear Model) : 0.9114
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6207 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7109 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1947
 Biowin6 (MITI Non-Linear Model): 0.0654
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4514
 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): 1.97E-005 Pa (1.48E-007 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.152 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.846 
 Mackay model : 0.924 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.8728 E-12 cm3/molecule-sec
 Half-Life = 0.489 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.868 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4999
 Log Koc: 3.699 

 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: 0.99 (estimated)

 Volatilization from Water:
 Henry LC: 3.22E-012 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 2.803E+008 hours (1.168E+007 days)
 Half-Life from Model Lake : 3.057E+009 hours (1.274E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 0.000352 6.19 1000 
 Water 40.8 900 1000 
 Soil 59.2 1.8e+003 1000 
 Sediment 0.0859 8.1e+003 0 
 Persistence Time: 1.05e+003 hr




 

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