ChemSpider 2D Image | 9H-Fluoren-9-ylmethyl 4-(3-butenoyl)-1-piperazinecarboxylate | C23H24N2O3

9H-Fluoren-9-ylmethyl 4-(3-butenoyl)-1-piperazinecarboxylate

  • Molecular FormulaC23H24N2O3
  • Average mass376.448 Da
  • Monoisotopic mass376.178680 Da
  • ChemSpider ID17927924

More details:

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

(9H-Fluoren-9-yl)methyl 4-(but-3-enoyl)piperazine-1-carboxylate
1-Piperazinecarboxylic acid, 4-(1-oxo-3-buten-1-yl)-, 9H-fluoren-9-ylmethyl ester [ACD/Index Name]
4-(3-Butenoyl)-1-pipérazinecarboxylate de 9H-fluorén-9-ylméthyle [French] [ACD/IUPAC Name]
876728-43-7 [RN]
9H-Fluoren-9-ylmethyl 4-(1-oxo-3-buten-1-yl)-1-piperazinecarboxylate
9H-Fluoren-9-ylmethyl 4-(3-butenoyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
9H-Fluoren-9-ylmethyl-4-(3-butenoyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]
(9H-Fluoren-9-yl)methyl4-(but-3-enoyl)piperazine-1-carboxylate
[876728-43-7] [RN]
1-PIPERAZINECARBOXYLICACID, 4-(1-OXO-3-BUTEN-1-YL)-, 9H-FLUOREN-9-YLMETHYL ESTER
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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: 573.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.5±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 106.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1113.04
    ACD/KOC (pH 5.5): 5275.82
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1113.04
    ACD/KOC (pH 7.4): 5275.83
    Polar Surface Area: 50 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 309.9±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.2854
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65158 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9127
   Biowin2 (Non-Linear Model)     :   0.8744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1915  (months      )
   Biowin4 (Primary Survey Model) :   3.6351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0724
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2252
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 14.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  45.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.5471 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.483 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.694E+005
      Log Koc:  5.567 

 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 = 2.064 (BCF = 115.9)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.214E+009  hours   (9.227E+007 days)
    Half-Life from Model Lake : 2.416E+010  hours   (1.007E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.000264        2.63         1000       
   Water     9.06            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.979           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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