ChemSpider 2D Image | N-{[(2,7-Dimethyl-9H-fluoren-9-yl)methoxy]carbonyl}-L-leucine | C23H27NO4

N-{[(2,7-Dimethyl-9H-fluoren-9-yl)methoxy]carbonyl}-L-leucine

  • Molecular FormulaC23H27NO4
  • Average mass381.465 Da
  • Monoisotopic mass381.194000 Da
  • ChemSpider ID106615
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

L-Leucine, N-[[(2,7-dimethyl-9H-fluoren-9-yl)methoxy]carbonyl]- [ACD/Index Name]
N-{[(2,7-Dimethyl-9H-fluoren-9-yl)methoxy]carbonyl}-L-leucin [German] [ACD/IUPAC Name]
N-{[(2,7-Dimethyl-9H-fluoren-9-yl)methoxy]carbonyl}-L-leucine [ACD/IUPAC Name]
N-{[(2,7-Diméthyl-9H-fluorén-9-yl)méthoxy]carbonyl}-L-leucine [French] [ACD/IUPAC Name]
(2S)-2-({[(2,7-DIMETHYL-9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)-4-METHYLPENTANOIC ACID
(S)-2-(2,7-Dimethyl-9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-pentanoic acid
132684-62-9 [RN]
L-Leucine, N-(((2,7-dimethyl-9H-fluoren-9-yl)methoxy)carbonyl)-
MFCD00902838
N-(((2,7-Dimethyl-9H-fluoren-9-yl)methoxy)carbonyl)-L-leucine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Npc 15669 [DBID]
Npc-15669 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 579.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 304.0±26.8 °C
Index of Refraction: 1.575
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 62.90
ACD/KOC (pH 5.5): 190.21
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 5.30
Polar Surface Area: 76 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 325.2±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-008 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):  0.01738
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.073569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.403E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -11.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8822
   Biowin2 (Non-Linear Model)     :   0.7262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1643
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8135
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  1.12E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3445 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.916E+004
      Log Koc:  4.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.779E+009  hours   (3.241E+008 days)
    Half-Life from Model Lake : 8.486E+010  hours   (3.536E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       9.5e-005        5.66         1000       
   Water     5.78            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  32.9            8.1e+003     0          
     Persistence Time: 2.68e+003 hr




                    

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