(1S,2S)-1-(¹⁸F)Fluoro-N-methyl-1-phenyl-2-propanamine

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.267  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6858
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3399.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.567E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -3.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9499
   Biowin2 (Non-Linear Model)     :   0.9719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8761  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2468
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4625
 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):  32.8 Pa (0.246 mm Hg)
  Log Koa (Koawin est  ): 6.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15E-008 
       Octanol/air (Koa) model:  2.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.3E-006 
       Mackay model           :  7.32E-006 
       Octanol/air (Koa) model:  2.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4561 E-12 cm3/molecule-sec
      Half-Life =     1.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2718
      Log Koc:  3.434 

 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 = 1.080 (BCF = 12.01)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      162.1  hours   (6.753 days)
    Half-Life from Model Lake :       1876  hours   (78.19 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.55  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            34.4         1000       
   Water     28.1            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 445 hr