Lucanthone C20H24N2OS structure

C20H24N2OS structure
Molecular Formula C20H24N2OS
Average mass 340.482 Da
Density 1.2±0.1 g/cm3
Boiling Point 512.4±50.0 °C at 760 mmHg
Flash Point 263.7±30.1 °C
Molar Refractivity 103.4±0.3 cm3
Polarizability 41.0±0.5 10-24cm3
Surface Tension 52.3±3.0 dyne/cm
Molar Volume 287.6±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 512.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.7±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 9.20
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 11.09
ACD/KOC (pH 7.4): 39.10
Polar Surface Area: 58 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 287.6±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) = 6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 465.43 (Adapted Stein & Brown method)
 Melting Pt (deg C): 196.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.18E-009 (Modified Grain method)
 Subcooled liquid VP: 2.03E-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): 0.03874
 log Kow used: 6.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.1837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.10E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.678E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.04 (KowWin est)
 Log Kaw used: -11.681 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.721
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2079
 Biowin2 (Non-Linear Model) : 0.0029
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9597 (months )
 Biowin4 (Primary Survey Model) : 2.8694 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1363
 Biowin6 (MITI Non-Linear Model): 0.0032
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.9080
 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): 2.71E-005 Pa (2.03E-007 mm Hg)
 Log Koa (Koawin est ): 17.721
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.111 
 Octanol/air (Koa) model: 1.29E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.8 
 Mackay model : 0.899 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 305.2110 E-12 cm3/molecule-sec
 Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.232 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.982E+004
 Log Koc: 4.297 

 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 = 3.112 (BCF = 1293)
 log Kow used: 6.04 (estimated)

 Volatilization from Water:
 Henry LC: 5.1E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.118E+010 hours (8.826E+008 days)
 Half-Life from Model Lake : 2.311E+011 hours (9.629E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 92.32 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.55 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 8.81e-007 0.841 1000 
 Water 2.3 1.44e+003 1000 
 Soil 49.7 2.88e+003 1000 
 Sediment 48 1.3e+004 0 
 Persistence Time: 5.29e+003 hr




 

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