ChemSpider 2D Image | (4S)-4-Amino-5-fluoropentanoic acid | C5H10FNO2

(4S)-4-Amino-5-fluoropentanoic acid

  • Molecular FormulaC5H10FNO2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290610

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4S)-4-Amino-5-fluoropentanoic acid [ACD/IUPAC Name]
(4S)-4-Amino-5-fluorpentansäure [German] [ACD/IUPAC Name]
Acide (4S)-4-amino-5-fluoropentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 4-amino-5-fluoro-, (4S)- [ACD/Index Name]
4-Amino-5-fluoro-pentanoic acid
74936-17-7 [RN]
MFCD19206933

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-008  (Modified Grain method)
    Subcooled liquid VP: 6.42E-006 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):  4.396e+005
       log Kow used: -3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.067E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.24  (KowWin est)
  Log Kaw used:  -7.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9097
   Biowin2 (Non-Linear Model)     :   0.9449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2896  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6395
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1123
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000856 Pa (6.42E-006 mm Hg)
  Log Koa (Koawin est  ): 4.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  1.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.219 
       Octanol/air (Koa) model:  1.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4396 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.165
      Log Koc:  0.962 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+006  hours   (1.082E+005 days)
    Half-Life from Model Lake : 2.834E+007  hours   (1.181E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0115          15.6         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr

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