ChemSpider 2D Image | (S)-3-tert-Butoxycarbonylamino-4-(4-fluoro-phenyl)-butyric acid | C15H20FNO4

(S)-3-tert-Butoxycarbonylamino-4-(4-fluoro-phenyl)-butyric acid

  • Molecular FormulaC15H20FNO4
  • Average mass297.322 Da
  • Monoisotopic mass297.137634 Da
  • ChemSpider ID2042310

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-4-(4-Fluorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoic acid [ACD/IUPAC Name]
(3S)-4-(4-Fluorphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butansäure [German] [ACD/IUPAC Name]
(S)-3-tert-Butoxycarbonylamino-4-(4-fluoro-phenyl)-butyric acid
218608-97-0 [RN]
Acide (3S)-4-(4-fluorophényl)-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)butanoïque [French] [ACD/IUPAC Name]
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-fluoro-, (βS)- [ACD/Index Name]
(3S)-3-[(tert-Butoxycarbonyl)amino]-4-(4-fluorophenyl)butanoic acid
(3S)-3-{[(TERT-BUTOXY)CARBONYL]AMINO}-4-(4-FLUOROPHENYL)BUTANOIC ACID
(3S)-4-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
(S)-3-((tert-Butoxycarbonyl)amino)-4-(4-fluorophenyl)butanoic acid
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 449.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 225.5±27.3 °C
    Index of Refraction: 1.514
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 6.00
    ACD/KOC (pH 5.5): 55.37
    ACD/LogD (pH 7.4): -0.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 249.4±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-007  (Modified Grain method)
    Subcooled liquid VP: 1.59E-005 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):  40.31
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.599E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1810
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1661  (months      )
   Biowin4 (Primary Survey Model) :   3.7895  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0274
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1935
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 14.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  58.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7206 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  718.1
      Log Koc:  2.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.022E+009  hours   (1.676E+008 days)
    Half-Life from Model Lake : 4.388E+010  hours   (1.828E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       1.29e-006       8.36         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.614           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement