Sedaxane C18H19F2N3O structure

C18H19F2N3O structure
Molecular Formula C18H19F2N3O
Average mass 331.360 Da
Density 1.4±0.1 g/cm3
Boiling Point 397.8±42.0 °C at 760 mmHg
Flash Point 194.4±27.9 °C
Molar Refractivity 85.8±0.5 cm3
Polarizability 34.0±0.5 10-24cm3
Surface Tension 46.5±7.0 dyne/cm
Molar Volume 230.7±7.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 397.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.4±27.9 °C
Index of Refraction: 1.666
Molar Refractivity: 85.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.50
ACD/KOC (pH 5.5): 1168.55
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.50
ACD/KOC (pH 7.4): 1168.55
Polar Surface Area: 47 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 46.5±7.0 dyne/cm
Molar Volume: 230.7±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) = 3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 463.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 195.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.7E-009 (Modified Grain method)
 Subcooled liquid VP: 2.29E-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): 5.977
 log Kow used: 3.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.52455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.90E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.699E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.66 (KowWin est)
 Log Kaw used: -8.550 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.210
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8546
 Biowin2 (Non-Linear Model) : 0.8280
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3378 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5066 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0062
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6179
 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): 3.05E-005 Pa (2.29E-007 mm Hg)
 Log Koa (Koawin est ): 12.210
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0983 
 Octanol/air (Koa) model: 0.398 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.78 
 Mackay model : 0.887 
 Octanol/air (Koa) model: 0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.2342 E-12 cm3/molecule-sec
 Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.086 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6582
 Log Koc: 3.818 

 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 = 2.120 (BCF = 131.8)
 log Kow used: 3.66 (estimated)

 Volatilization from Water:
 Henry LC: 6.9E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.545E+007 hours (6.436E+005 days)
 Half-Life from Model Lake : 1.685E+008 hours (7.021E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 17.21 percent
 Total biodegradation: 0.22 percent
 Total sludge adsorption: 17.00 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 0.00302 10.2 1000 
 Water 11.4 900 1000 
 Soil 87.4 1.8e+003 1000 
 Sediment 1.21 8.1e+003 0 
 Persistence Time: 1.84e+003 hr




 

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