ChemSpider 2D Image | (2S)-2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-4-methylpentanoic acid | C22H25NO4

(2S)-2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-4-methylpentanoic acid

  • Molecular FormulaC22H25NO4
  • Average mass367.438 Da
  • Monoisotopic mass367.178345 Da
  • ChemSpider ID9580841

  • defined stereocentres - 1 of 1 defined stereocentres

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

(2S)-2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-4-methylpentanoic acid [ACD/IUPAC Name]
(2S)-2-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)-4-methylpentansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-({[(9H-fluorén-9-ylméthoxy)carbonyl]amino}méthyl)-4-méthylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 2-[[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]-4-methyl-, (2S)- [ACD/Index Name]
(2S)-2-[({[(9H-Fluoren-9-yl)methoxy]carbonyl}amino)methyl]-4-methylpentanoic acid
(S)-2-(((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)methyl)-4-methylpentanoic acid
(S)-2-((((9H-FLUOREN-9-YL)METHOXY)CARBONYLAMINO)METHYL)-4-METHYLPENTANOIC ACID
(S)-Fmoc-β2-homoleucine
[193887-45-5] [RN]
[193891-96-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04528989 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 572.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 299.8±25.4 °C
    Index of Refraction: 1.577
    Molar Refractivity: 102.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 125.88
    ACD/KOC (pH 5.5): 495.93
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 2.06
    ACD/KOC (pH 7.4): 8.10
    Polar Surface Area: 76 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 309.1±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.06939
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -12.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7795
   Biowin2 (Non-Linear Model)     :   0.5051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1396
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2348
 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):  2.68E-006 Pa (2.01E-008 mm Hg)
  Log Koa (Koawin est  ): 17.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12 
       Octanol/air (Koa) model:  5.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3652 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.16E+004
      Log Koc:  4.619 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.396E+011  hours   (5.816E+009 days)
    Half-Life from Model Lake : 1.523E+012  hours   (6.345E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       3.26e-006       7.69         1000       
   Water     8.86            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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