ChemSpider 2D Image | (2S)-5-(9H-Fluoren-9-ylmethoxy)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoic acid | C24H27NO6

(2S)-5-(9H-Fluoren-9-ylmethoxy)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoic acid

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID115033
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-[(tert-Butoxycarbonyl)amino]-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid (non-preferred name)
(2S)-5-(9H-Fluoren-9-ylmethoxy)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoic acid [ACD/IUPAC Name]
(2S)-5-(9H-Fluoren-9-ylmethoxy)-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentansäure [German] [ACD/IUPAC Name]
123417-18-5 [RN]
Acide (2S)-5-(9H-fluorén-9-ylméthoxy)-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 5-(9H-fluoren-9-ylmethyl) ester [ACD/Index Name]
(2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]-5-(9H-FLUOREN-9-YLMETHOXY)-5-OXOPENTANOIC ACID
(2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}-5-(9H-FLUOREN-9-YLMETHOXY)-5-OXOPENTANOIC ACID
(2S)-2-{[(TERT-BUTOXY)CARBONYL]AMINO}-5-[(9H-FLUOREN-9-YL)METHOXY]-5-OXOPENTANOIC ACID
(2S)-5-(9H-fluoren-9-ylmethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 633.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 337.0±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 13.68
ACD/KOC (pH 5.5): 55.73
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.06
Polar Surface Area: 102 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 345.3±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-011  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  0.08071
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42999 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.824E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -13.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7421
   Biowin2 (Non-Linear Model)     :   0.8253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8201  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1502
   Biowin6 (MITI Non-Linear Model):   0.0527
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3109
 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):  5.2E-007 Pa (3.9E-009 mm Hg)
  Log Koa (Koawin est  ): 18.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77 
       Octanol/air (Koa) model:  3.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.4312 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.218 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    :  1.606E+004
      Log Koc:  4.206 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.416E-002  L/mol-sec
  Kb Half-Life at pH 8:     234.812  days   
  Kb Half-Life at pH 7:       6.429  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.162E+012  hours   (1.317E+011 days)
    Half-Life from Model Lake : 3.449E+013  hours   (1.437E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       9.18e-007       8.44         1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.4             8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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