4-Fluoroamphetamine C9H12FN structure – Flashcards

Flashcard maker : Pat Coker

Molecular Formula C9H12FN
Average mass 153.197 Da
Density 1.0±0.1 g/cm3
Boiling Point 215.2±15.0 °C at 760 mmHg
Flash Point 93.6±8.3 °C
Molar Refractivity 43.9±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 34.8±3.0 dyne/cm
Molar Volume 147.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar H51016
      36/37/38 Alfa Aesar H51016
      H315-H319-H335 Alfa Aesar H51016
      IRRITANT Matrix Scientific 034351
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H51016
      Warning Alfa Aesar H51016
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H51016
  • Gas Chromatography
    • Retention Index (Kovats):

      1146 (estimated with error: 89) NIST Spectra mainlib_379338, replib_60353

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

Density: 1.0±0.1 g/cm3
Boiling Point: 215.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 93.6±8.3 °C
Index of Refraction: 1.509
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 147.0±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) = 1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 207.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): 16.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.253 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.598e+004
 log Kow used: 1.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5404.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.26E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.191E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -4.288 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.248
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0731
 Biowin2 (Non-Linear Model) : 0.0003
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4033 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6149 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2339
 Biowin6 (MITI Non-Linear Model): 0.0027
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2644
 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): 30.9 Pa (0.232 mm Hg)
 Log Koa (Koawin est ): 6.248
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.7E-008 
 Octanol/air (Koa) model: 4.35E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.5E-006 
 Mackay model : 7.76E-006 
 Octanol/air (Koa) model: 3.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 47.4834 E-12 cm3/molecule-sec
 Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.703 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.63E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1796
 Log Koc: 3.254 

 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 = 0.806 (BCF = 6.397)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 1.26E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 576.4 hours (24.02 days)
 Half-Life from Model Lake : 6392 hours (266.3 days)

 Removal In Wastewater Treatment:
 Total removal: 2.28 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.11 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.326 5.41 1000 
 Water 31.9 900 1000 
 Soil 67.7 1.8e+003 1000 
 Sediment 0.118 8.1e+003 0 
 Persistence Time: 784 hr




 

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