ChemSpider 2D Image | Fmoc-N-Me-Asp(OtBu)-OH | C24H27NO6

Fmoc-N-Me-Asp(OtBu)-OH

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID5382673

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-[(2-methyl-2-propanyl)oxy]-4-oxobutanoic acid [ACD/IUPAC Name]
(2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-[(2-methyl-2-propanyl)oxy]-4-oxobutansäure [German] [ACD/IUPAC Name]
(2S)-4-tert-Butoxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-oxobutanoic acid (non-preferred name)
152548-66-8 [RN]
Acide (2S)-2-{[(9H-fluorén-9-ylméthoxy)carbonyl](méthyl)amino}-4-[(2-méthyl-2-propanyl)oxy]-4-oxobutanoïque [French] [ACD/IUPAC Name]
Fmoc-N-Me-Asp(OtBu)-OH
Fmoc-N-methyl-L-aspartic acid 4-tert-butyl ester
L-Aspartic acid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-, 4-(1,1-dimethylethyl) ester [ACD/Index Name]
MFCD00237027 [MDL number]
N-Fmoc-N-methyl-L-aspartic Acid 4-tert-Butyl Ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 598.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 315.9±30.1 °C
Index of Refraction: 1.575
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 18.18
ACD/KOC (pH 5.5): 59.10
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.14
Polar Surface Area: 93 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 343.7±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-011  (Modified Grain method)
    Subcooled liquid VP: 7.19E-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):  0.09474
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.670E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -13.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.848
      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)    :   0.1012
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4165
 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):  9.59E-007 Pa (7.19E-009 mm Hg)
  Log Koa (Koawin est  ): 17.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13 
       Octanol/air (Koa) model:  1.73E+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 =  33.7143 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.104E+004
      Log Koc:  4.043 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.428E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.417  years  
  Kb Half-Life at pH 7:      34.166  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+012  hours   (7.975E+010 days)
    Half-Life from Model Lake : 2.088E+013  hours   (8.7E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       7.96e-007       7.62         1000       
   Water     10.5            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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