Nelotanserin C18H15BrF2N4O2 structure

C18H15BrF2N4O2 structure
Molecular Formula C18H15BrF2N4O2
Average mass 437.238 Da
Density 1.5±0.1 g/cm3
Boiling Point 425.9±45.0 °C at 760 mmHg
Flash Point 211.4±28.7 °C
Molar Refractivity 100.1±0.5 cm3
Polarizability 39.7±0.5 10-24cm3
Surface Tension 45.4±7.0 dyne/cm
Molar Volume 282.1±7.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 425.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.4±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 418.72
ACD/KOC (pH 5.5): 2620.45
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 418.38
ACD/KOC (pH 7.4): 2618.31
Polar Surface Area: 68 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 282.1±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) = 4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 533.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 228.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.54E-011 (Modified Grain method)
 Subcooled liquid VP: 3.87E-009 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): 0.168
 log Kow used: 4.72 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.050016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.00E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.698E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.72 (KowWin est)
 Log Kaw used: -12.786 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.506
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -1.0590
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.2249 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.1674 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1336
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1869
 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): 5.16E-007 Pa (3.87E-009 mm Hg)
 Log Koa (Koawin est ): 17.506
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.81 
 Octanol/air (Koa) model: 7.87E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.995 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 69.3980 E-12 cm3/molecule-sec
 Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.850 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.468E+004
 Log Koc: 4.167 

 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 = 2.932 (BCF = 855.1)
 log Kow used: 4.72 (estimated)

 Volatilization from Water:
 Henry LC: 4E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.061E+011 hours (1.275E+010 days)
 Half-Life from Model Lake : 3.339E+012 hours (1.391E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 66.90 percent
 Total biodegradation: 0.60 percent
 Total sludge adsorption: 66.29 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 2.13e-006 3.7 1000 
 Water 3.32 4.32e+003 1000 
 Soil 88.2 8.64e+003 1000 
 Sediment 8.52 3.89e+004 0 
 Persistence Time: 8.89e+003 hr




 

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