ChemSpider 2D Image | 3-Cyclohexyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]alanine | C24H27NO4

3-Cyclohexyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]alanine

  • Molecular FormulaC24H27NO4
  • Average mass393.475 Da
  • Monoisotopic mass393.194000 Da
  • ChemSpider ID2095824

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

3-cyclohexyl-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
3-Cyclohexyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]alanin [German] [ACD/IUPAC Name]
3-Cyclohexyl-N-[(9H-fluoren-9-ylmethoxy)carbonyl]alanine [ACD/IUPAC Name]
3-Cyclohexyl-N-[(9H-fluorén-9-ylméthoxy)carbonyl]alanine [French] [ACD/IUPAC Name]
Cyclohexanepropanoic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]- [ACD/Index Name]
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-cyclohexylpropanoic acid
[135673-97-1] [RN]
135673-97-1 [RN]
144701-25-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

44056_FLUKA [DBID]
MFCD00065614 [DBID]
MFCD00151912 [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: 610.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 323.0±26.8 °C
    Index of Refraction: 1.589
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 54.92
    ACD/KOC (pH 5.5): 163.86
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 1.69
    ACD/KOC (pH 7.4): 5.05
    Polar Surface Area: 76 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 52.4±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-011  (Modified Grain method)
    Subcooled liquid VP: 2.53E-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):  0.008683
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.004E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7671
   Biowin2 (Non-Linear Model)     :   0.4136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1056
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4964
 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):  3.37E-007 Pa (2.53E-009 mm Hg)
  Log Koa (Koawin est  ): 17.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89 
       Octanol/air (Koa) model:  2.47E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9247 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.725E+005
      Log Koc:  5.237 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.291E+009  hours   (3.871E+008 days)
    Half-Life from Model Lake : 1.014E+011  hours   (4.223E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.000304        5.84         1000       
   Water     4.4             900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  41.2            8.1e+003     0          
     Persistence Time: 3.02e+003 hr

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