ChemSpider 2D Image | Fmoc-L-indoline-2-carboxylic acid | C24H19NO4

Fmoc-L-indoline-2-carboxylic acid

  • Molecular FormulaC24H19NO4
  • Average mass385.412 Da
  • Monoisotopic mass385.131409 Da
  • ChemSpider ID2036875

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-indolincarbonsäure [German] [ACD/IUPAC Name]
(2S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-2-indolinecarboxylic acid [ACD/IUPAC Name]
198560-38-2 [RN]
1H-Indole-1,2-dicarboxylic acid, 2,3-dihydro-, 1-(9H-fluoren-9-ylmethyl) ester, (2S)- [ACD/Index Name]
Acide (2S)-1-[(9H-fluorén-9-ylméthoxy)carbonyl]-2-indolinecarboxylique [French] [ACD/IUPAC Name]
Fmoc-L-indoline-2-carboxylic acid
MFCD00273469 [MDL number]
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3-dihydroindole-2-carboxylic acid
(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-2,3-dihydroindole-2-carboxylic acid
(2S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}-2,3-dihydro-1H-indole-2-carboxylate
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 609.8±54.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 322.6±31.2 °C
    Index of Refraction: 1.672
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.37
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 59.62
    ACD/KOC (pH 5.5): 211.72
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 1.30
    ACD/KOC (pH 7.4): 4.63
    Polar Surface Area: 67 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 283.8±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  0.01673
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.195E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -11.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8256
   Biowin2 (Non-Linear Model)     :   0.5848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2018
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2600
 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):  1.84E-007 Pa (1.38E-009 mm Hg)
  Log Koa (Koawin est  ): 16.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.3 
       Octanol/air (Koa) model:  1.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1668 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.195 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    :  2.943E+004
      Log Koc:  4.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.404E-020  L/mol-sec
  Kb Half-Life at pH 8: 4.064E+017  years  
  Kb Half-Life at pH 7: 4.064E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+010  hours   (4.917E+008 days)
    Half-Life from Model Lake : 1.287E+011  hours   (5.364E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.000501        6.39         1000       
   Water     5.84            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  32.6            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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