ChemSpider 2D Image | 9H-Fluoren-9-ylmethyl 4-(4-aminophenyl)-1-piperazinecarboxylate | C25H25N3O2

9H-Fluoren-9-ylmethyl 4-(4-aminophenyl)-1-piperazinecarboxylate

  • Molecular FormulaC25H25N3O2
  • Average mass399.485 Da
  • Monoisotopic mass399.194672 Da
  • ChemSpider ID9113436

More details:

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

(9H-fluoren-9-yl)methyl 4-(4-aminophenyl)piperazine-1-carboxylate
1-Piperazinecarboxylic acid, 4-(4-aminophenyl)-, 9H-fluoren-9-ylmethyl ester [ACD/Index Name]
4-(4-Aminophényl)-1-pipérazinecarboxylate de 9H-fluorén-9-ylméthyle [French] [ACD/IUPAC Name]
412331-98-7 [RN]
9H-Fluoren-9-ylmethyl 4-(4-aminophenyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
9H-Fluoren-9-ylmethyl-4-(4-aminophenyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
[412331-98-7] [RN]
1-(4-Amino-phenyl)-4-Fmoc-piperazine
9H-FLUOREN-9-YLMETHYL 4-(4-AMINOPHENYL)PIPERAZINE-1-CARBOXYLATE
MFCD15474960

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 629.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.6±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 25.00
    ACD/KOC (pH 5.5): 133.41
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 527.00
    ACD/KOC (pH 7.4): 2812.56
    Polar Surface Area: 59 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 317.0±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.03557
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067469 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.335E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -14.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2526
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8050  (months      )
   Biowin4 (Primary Survey Model) :   3.0001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5452
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1972
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 18.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  1.32E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.3419 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.389E+006
      Log Koc:  6.143 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.752 (BCF = 564.3)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.48E+012  hours   (3.533E+011 days)
    Half-Life from Model Lake : 9.251E+013  hours   (3.855E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       7.63e-007       1.03         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

    Click to predict properties on the Chemicalize site


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