ChemSpider 2D Image | FMOC-D-3-THIENYLALANINE | C22H19NO4S

FMOC-D-3-THIENYLALANINE

  • Molecular FormulaC22H19NO4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5330323

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

220497-90-5 [RN]
3-Thiophenepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αR)- [ACD/Index Name]
Fmoc-3-(3-thienyl)-D-alanine
FMOC-D-3-THIENYLALANINE
Fmoc-β-(3-thienyl)-D-Ala-OH
MFCD00151915 [MDL number]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(3-thienyl)-D-alanin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-(3-thienyl)-D-alanine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-3-(3-thiényl)-D-alanine [French] [ACD/IUPAC Name]
(2R)-2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)-3-(THIOPHEN-3-YL)PROPANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03752_FLUKA [DBID]

    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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-009 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):  0.09808
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.687E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -13.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.5568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2970
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3699
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 17.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  7.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6658 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.352E+004
      Log Koc:  4.971 

 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: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.139E+011  hours   (2.141E+010 days)
    Half-Life from Model Lake : 5.606E+012  hours   (2.336E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       2.12e-005       4.53         1000       
   Water     10.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  7.06            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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