Topilutamide C13H11F6N3O5 structure – Flashcards

Flashcard maker : Kevin Stewart

Molecular Formula C13H11F6N3O5
Average mass 403.234 Da
Density 1.6±0.1 g/cm3
Boiling Point 555.6±50.0 °C at 760 mmHg
Flash Point 289.8±30.1 °C
Molar Refractivity 76.2±0.3 cm3
Polarizability 30.2±0.5 10-24cm3
Surface Tension 43.4±3.0 dyne/cm
Molar Volume 253.8±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.6±0.1 g/cm3
Boiling Point: 555.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 289.8±30.1 °C
Index of Refraction: 1.512
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 96.95
ACD/KOC (pH 5.5): 919.56
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 96.79
ACD/KOC (pH 7.4): 918.07
Polar Surface Area: 124 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 253.8±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) = 2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 522.19 (Adapted Stein & Brown method)
 Melting Pt (deg C): 222.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.97E-013 (Modified Grain method)
 Subcooled liquid VP: 3.9E-011 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): 12.24
 log Kow used: 2.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2863.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.42E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.287E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.33 (KowWin est)
 Log Kaw used: -11.005 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.335
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5539
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.7920 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.8662 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1755
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1878
 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): 5.2E-009 Pa (3.9E-011 mm Hg)
 Log Koa (Koawin est ): 13.335
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 577 
 Octanol/air (Koa) model: 5.31 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.8399 E-12 cm3/molecule-sec
 Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.103 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 227.9
 Log Koc: 2.358 

 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 = 1.093 (BCF = 12.38)
 log Kow used: 2.33 (estimated)

 Volatilization from Water:
 Henry LC: 2.42E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.858E+009 hours (2.024E+008 days)
 Half-Life from Model Lake : 5.3E+010 hours (2.208E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 2.69 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.60 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 0.0227 16.2 1000 
 Water 15.7 4.32e+003 1000 
 Soil 84.2 8.64e+003 1000 
 Sediment 0.104 3.89e+004 0 
 Persistence Time: 3.82e+003 hr




 

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