ChemSpider 2D Image | MFCD04973795 | C24H27NO4

MFCD04973795

  • Molecular FormulaC24H27NO4
  • Average mass393.475 Da
  • Monoisotopic mass393.194000 Da
  • ChemSpider ID2036862

More details:

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

(1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexyl)acetic acid
(1-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-CYCLOHEXYL)-ACETIC ACID
[1-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)cyclohexyl]acetic acid [ACD/IUPAC Name]
[1-({[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}methyl)cyclohexyl]essigsäure [German] [ACD/IUPAC Name]
882847-19-0 [RN]
Acide [1-({[(9H-fluorén-9-ylméthoxy)carbonyl]amino}méthyl)cyclohexyl]acétique [French] [ACD/IUPAC Name]
Cyclohexaneacetic acid, 1-[[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]methyl]- [ACD/Index Name]
MFCD04973795
(1-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-CYCLOHEXYL)-ACETICACID
[1-((Fmoc-amino)methyl)cyclohexyl]acetic acid
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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: 612.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±3.0 kJ/mol
    Flash Point: 324.4±24.0 °C
    Index of Refraction: 1.583
    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: 5.42
    ACD/LogD (pH 5.5): 4.42
    ACD/BCF (pH 5.5): 851.90
    ACD/KOC (pH 5.5): 2510.78
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 13.53
    ACD/KOC (pH 7.4): 39.89
    Polar Surface Area: 76 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 327.8±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-011  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  0.008091
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.072764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.087E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -12.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5832
   Biowin2 (Non-Linear Model)     :   0.1118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0497
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6783
 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):  3.2E-007 Pa (2.4E-009 mm Hg)
  Log Koa (Koawin est  ): 18.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.38 
       Octanol/air (Koa) model:  5.28E+005 
   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 =  34.9570 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.672 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    :  1.618E+005
      Log Koc:  5.209 

 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: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.861E+011  hours   (7.755E+009 days)
    Half-Life from Model Lake :  2.03E+012  hours   (8.46E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       1.58e-005       7.34         1000       
   Water     4.27            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  42              8.1e+003     0          
     Persistence Time: 3.06e+003 hr

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