ChemSpider 2D Image | (3S)-4-(9H-Fluoren-9-ylmethoxy)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid | C23H25NO6

(3S)-4-(9H-Fluoren-9-ylmethoxy)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid

  • Molecular FormulaC23H25NO6
  • Average mass411.448 Da
  • Monoisotopic mass411.168182 Da
  • ChemSpider ID144033
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-4-(9H-Fluoren-9-ylmethoxy)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoic acid [ACD/IUPAC Name]
(3S)-4-(9H-Fluoren-9-ylmethoxy)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide (3S)-4-(9H-fluorén-9-ylméthoxy)-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-4-oxobutanoïque [French] [ACD/IUPAC Name]
L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-, 1-(9H-fluoren-9-ylmethyl) ester [ACD/Index Name]
(3S)-3-[(TERT-BUTOXYCARBONYL)AMINO]-4-(9H-FLUOREN-9-YLMETHOXY)-4-OXOBUTANOIC ACID
(3S)-4-(9H-fluoren-9-ylmethoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
(S)-4-((9H-Fluoren-9-yl)methoxy)-3-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid
[129046-87-3]
1-(9H-Fluoren-9-ylmethyl) N-((1,1-dimethylethoxy)carbonyl)-L-aspartate
129046-87-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 617.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 327.2±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 69.91
ACD/KOC (pH 5.5): 247.97
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 5.11
Polar Surface Area: 102 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 328.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-011  (Modified Grain method)
    Subcooled liquid VP: 7.71E-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):  0.09703
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.593E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7488
   Biowin2 (Non-Linear Model)     :   0.8522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3369
 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):  1.03E-006 Pa (7.71E-009 mm Hg)
  Log Koa (Koawin est  ): 18.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92 
       Octanol/air (Koa) model:  4.67E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6491 E-12 cm3/molecule-sec
      Half-Life =     0.494 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8708
      Log Koc:  3.940 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.383E-002  L/mol-sec
  Kb Half-Life at pH 8:     336.583  days   
  Kb Half-Life at pH 7:       9.215  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.124E+012  hours   (1.718E+011 days)
    Half-Life from Model Lake : 4.499E+013  hours   (1.874E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       3.37e-007       11.9         1000       
   Water     10.4            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  5.51            8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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