Nifoxipam C15H10FN3O4 structure

Flashcard maker : Adrien Vincent

Molecular Formula C15H10FN3O4
Average mass 315.256 Da
Density 1.6±0.1 g/cm3
Boiling Point 551.8±50.0 °C at 760 mmHg
Flash Point 287.5±30.1 °C
Molar Refractivity 77.4±0.5 cm3
Polarizability 30.7±0.5 10-24cm3
Surface Tension 63.0±7.0 dyne/cm
Molar Volume 200.8±7.0 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: 551.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.5±30.1 °C
Index of Refraction: 1.697
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.48
ACD/KOC (pH 5.5): 132.58
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.47
ACD/KOC (pH 7.4): 132.48
Polar Surface Area: 108 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 63.0±7.0 dyne/cm
Molar Volume: 200.8±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) = 1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 526.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): 224.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.15E-013 (Modified Grain method)
 Subcooled liquid VP: 2.97E-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): 198.3
 log Kow used: 1.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 121.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.44E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.497E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.54 (KowWin est)
 Log Kaw used: -9.852 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.392
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1487
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0317 (months )
 Biowin4 (Primary Survey Model) : 3.6328 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0382
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4417
 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): 3.96E-009 Pa (2.97E-011 mm Hg)
 Log Koa (Koawin est ): 11.392
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 758 
 Octanol/air (Koa) model: 0.0605 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.0242 E-12 cm3/molecule-sec
 Half-Life = 1.067 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.804 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 : 520.9
 Log Koc: 2.717 

 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 = 0.483 (BCF = 3.042)
 log Kow used: 1.54 (estimated)

 Volatilization from Water:
 Henry LC: 3.44E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.022E+008 hours (1.259E+007 days)
 Half-Life from Model Lake : 3.297E+009 hours (1.374E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.89 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 0.323 25.6 1000 
 Water 35.9 1.44e+003 1000 
 Soil 63.7 2.88e+003 1000 
 Sediment 0.0943 1.3e+004 0 
 Persistence Time: 1.24e+003 hr




 

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