ChemSpider 2D Image | Fmoc-L-3-Benzothienylalanine | C26H21NO4S

Fmoc-L-3-Benzothienylalanine

  • Molecular FormulaC26H21NO4S
  • Average mass443.514 Da
  • Monoisotopic mass443.119141 Da
  • ChemSpider ID5394909

  • defined stereocentres - 1 of 1 defined stereocentres

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

(2R)-3-(1-Benzothiophen-3-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
177966-61-9 [RN]
3-(1-Benzothiophen-3-yl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-alanin [German] [ACD/IUPAC Name]
3-(1-Benzothiophen-3-yl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-alanine [ACD/IUPAC Name]
3-(1-Benzothiophén-3-yl)-N-[(9H-fluorén-9-ylméthoxy)carbonyl]-D-alanine [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-propanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αR)- [ACD/Index Name]
Fmoc-L-3-Benzothienylalanine
Fmoc-β-(3-benzothienyl)-D-alanine
(2R)-3-(1-benzothiophen-3-yl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
(2R)-3-(1-benzothiophen-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

47416_FLUKA [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 690.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.3±3.0 kJ/mol
    Flash Point: 371.6±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.57
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 212.37
    ACD/KOC (pH 5.5): 391.14
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 8.13
    ACD/KOC (pH 7.4): 14.97
    Polar Surface Area: 104 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 63.0±3.0 dyne/cm
    Molar Volume: 327.0±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.00473
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.504E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -14.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7980
   Biowin2 (Non-Linear Model)     :   0.3816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3872  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4295
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5607
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 19.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  1.21E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.5306 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.194 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    :  1.06E+006
      Log Koc:  6.025 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.579E+012  hours   (2.325E+011 days)
    Half-Life from Model Lake : 6.086E+013  hours   (2.536E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.000117        2.39         1000       
   Water     4.69            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  39.5            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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