ChemSpider 2D Image | Fmoc-(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid | C24H25NO4

Fmoc-(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid

  • Molecular FormulaC24H25NO4
  • Average mass391.460 Da
  • Monoisotopic mass391.178345 Da
  • ChemSpider ID2036930

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3aS,7aS)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]octahydro-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3aS,7aS)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]octahydro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
1H-Indole-1,2-dicarboxylic acid, octahydro-, 1-(9H-fluoren-9-ylmethyl) ester, (2S,3aS,7aS)- [ACD/Index Name]
Acide (2S,3aS,7aS)-1-[(9H-fluorén-9-ylméthoxy)carbonyl]octahydro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]
Fmoc-(2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid
MFCD09750487 [MDL number]
(2S,3aS,7aS)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)octahydro-1H-indole-2-carboxylic acid
(2S,3aS,7aS)-1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
(2S,3aS,7aS)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-octahydroindole-2-carboxylic acid
(2S,3aS,7aS)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}-octahydro-1H-indole-2-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 592.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 312.1±25.4 °C
Index of Refraction: 1.619
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 114.90
ACD/KOC (pH 5.5): 380.40
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 7.22
Polar Surface Area: 67 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 306.0±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-011  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.02962
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.056771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.148E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -11.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7681
   Biowin2 (Non-Linear Model)     :   0.4205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0734
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2777
 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):  3.91E-007 Pa (2.93E-009 mm Hg)
  Log Koa (Koawin est  ): 16.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68 
       Octanol/air (Koa) model:  8.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9594 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.323E+005
      Log Koc:  5.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.463E-027  L/mol-sec
  Kb Half-Life at pH 8: 1.501E+025  years  
  Kb Half-Life at pH 7: 1.501E+026  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+010  hours   (5.31E+008 days)
    Half-Life from Model Lake :  1.39E+011  hours   (5.793E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.000247        5.14         1000       
   Water     7.64            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  21.7            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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