ChemSpider 2D Image | Benzyl {2-[4-(4-fluorophenyl)-1-piperazinyl]-2-(2-furyl)ethyl}carbamate | C24H26FN3O3

Benzyl {2-[4-(4-fluorophenyl)-1-piperazinyl]-2-(2-furyl)ethyl}carbamate

  • Molecular FormulaC24H26FN3O3
  • Average mass423.480 Da
  • Monoisotopic mass423.195831 Da
  • ChemSpider ID10178462

More details:

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

{2-[4-(4-Fluorophényl)-1-pipérazinyl]-2-(2-furyl)éthyl}carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl {2-[4-(4-fluorophenyl)-1-piperazinyl]-2-(2-furyl)ethyl}carbamate [ACD/IUPAC Name]
Benzyl-{2-[4-(4-fluorphenyl)-1-piperazinyl]-2-(2-furyl)ethyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-(2-furanyl)ethyl]-, phenylmethyl ester [ACD/Index Name]
877632-77-4 [RN]
benzyl (2-(4-(4-fluorophenyl)piperazin-1-yl)-2-(furan-2-yl)ethyl)carbamate
benzyl N-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl}carbamate

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

MLS000696787 [DBID]
SMR000237247 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.2±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 115.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 115.57
ACD/KOC (pH 5.5): 640.00
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 608.41
ACD/KOC (pH 7.4): 3369.29
Polar Surface Area: 58 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 341.3±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  4.91
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.871E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -13.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4669
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3221  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5820
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6689
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 18.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  3.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.1245 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.919 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+006
      Log Koc:  6.151 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.597 (BCF = 395.4)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.07E+012  hours   (1.696E+011 days)
    Half-Life from Model Lake : 4.441E+013  hours   (1.85E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       2.41e-008       0.864        1000       
   Water     3.79            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.35            3.89e+004    0          
     Persistence Time: 8.35e+003 hr

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