ChemSpider 2D Image | FMOC-D-CHG-OH | C23H25NO4

FMOC-D-CHG-OH

  • Molecular FormulaC23H25NO4
  • Average mass379.449 Da
  • Monoisotopic mass379.178345 Da
  • ChemSpider ID5346583
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-Cyclohexyl{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetic acid [ACD/IUPAC Name]
(2R)-Cyclohexyl{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}essigsäure [German] [ACD/IUPAC Name]
198543-96-3 [RN]
Acide (2R)-cyclohexyl{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, α-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (αR)- [ACD/Index Name]
FMOC-D-CHG-OH
MFCD00190877 [MDL number]
(2R)-2-CYCLOHEXYL-2-({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}AMINO)ACETIC ACID
(2R)-2-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-cyclohexylacetic acid
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 602.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 318.4±26.8 °C
    Index of Refraction: 1.601
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 37.48
    ACD/KOC (pH 5.5): 126.29
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 1.13
    ACD/KOC (pH 7.4): 3.79
    Polar Surface Area: 76 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 306.4±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) =  5.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  529.09  (Adapted Stein & Brown method)
        Melting Pt (deg C):  226.18  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.48E-011  (Modified Grain method)
        Subcooled liquid VP: 5E-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):  0.02782
           log Kow used: 5.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.27574 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.39E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.246E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.21  (KowWin est)
      Log Kaw used:  -11.416  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.626
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7738
       Biowin2 (Non-Linear Model)     :   0.4626
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6037  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8109  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1133
       Biowin6 (MITI Non-Linear Model):   0.0138
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5224
     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):  6.67E-007 Pa (5E-009 mm Hg)
      Log Koa (Koawin est  ): 16.626
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.5 
           Octanol/air (Koa) model:  1.04E+004 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.5117 E-12 cm3/molecule-sec
          Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.019 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9.547E+004
          Log Koc:  4.980 
    
     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: 5.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.215E+010  hours   (5.061E+008 days)
        Half-Life from Model Lake : 1.325E+011  hours   (5.521E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              83.33  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    82.62  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       0.00014         6.04         1000       
       Water     7.05            900          1000       
       Soil      67.7            1.8e+003     1000       
       Sediment  25.2            8.1e+003     0          
         Persistence Time: 2.43e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement