ChemSpider 2D Image | 1-[(9H-Fluoren-9-yloxy)carbonyl]-4-piperidinecarboxylate | C20H18NO4

1-[(9H-Fluoren-9-yloxy)carbonyl]-4-piperidinecarboxylate

  • Molecular FormulaC20H18NO4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5320024

  • Charge - Charge

More details:

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

1,4-Piperidinedicarboxylic acid, 1-(9H-fluoren-9-yl) ester, ion(1-) [ACD/Index Name]
1-[(9H-Fluoren-9-yloxy)carbonyl]-4-piperidincarboxylat [German] [ACD/IUPAC Name]
1-[(9H-Fluoren-9-yloxy)carbonyl]-4-piperidinecarboxylate [ACD/IUPAC Name]
1-[(9H-Fluorén-9-yloxy)carbonyl]-4-pipéridinecarboxylate [French] [ACD/IUPAC Name]

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

ZINC00336655 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-010  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  0.3344
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.000E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -12.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7392
   Biowin2 (Non-Linear Model)     :   0.4677
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7715  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9402  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0065
   Biowin6 (MITI Non-Linear Model):   0.0261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1481
 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):  5.45E-006 Pa (4.09E-008 mm Hg)
  Log Koa (Koawin est  ): 17.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  3.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5918 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.143E+004
      Log Koc:  4.058 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.644E-010  L/mol-sec
  Kb Half-Life at pH 8: 3.306E+007  years  
  Kb Half-Life at pH 7: 3.306E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.229E+011  hours   (1.346E+010 days)
    Half-Life from Model Lake : 3.523E+012  hours   (1.468E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.74e-006       6.48         1000       
   Water     15.3            360          1000       
   Soil      81.3            720          1000       
   Sediment  3.37            3.24e+003    0          
     Persistence Time: 808 hr

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