ChemSpider 2D Image | Methyl 2-{4-[4,4-bis(4-fluorophenyl)butyl]-1-piperazinyl}nicotinate | C27H29F2N3O2

Methyl 2-{4-[4,4-bis(4-fluorophenyl)butyl]-1-piperazinyl}nicotinate

  • Molecular FormulaC27H29F2N3O2
  • Average mass465.535 Da
  • Monoisotopic mass465.222778 Da
  • ChemSpider ID113304

More details:

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

150527-23-4 [RN]
2-(4-(4,4-Bis(4-fluorophenyl)butyl)-1-piperazinyl)-3-pyridinecarboxylic acid methyl ester
2-{4-[4,4-Bis(4-fluorophényl)butyl]-1-pipérazinyl}nicotinate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-(4-(4,4-bis(4-fluorophenyl)butyl)-1-piperazinyl)-, methyl ester
3-Pyridinecarboxylic acid, 2-[4-[4,4-bis(4-fluorophenyl)butyl]-1-piperazinyl]-, methyl ester [ACD/Index Name]
Methyl 2-{4-[4,4-bis(4-fluorophenyl)butyl]-1-piperazinyl}nicotinate [ACD/IUPAC Name]
Methyl-2-{4-[4,4-bis(4-fluorphenyl)butyl]-1-piperazinyl}nicotinat [German] [ACD/IUPAC Name]
2-[4-[4,4-bis(4-fluorophenyl)butyl]-1-piperazinyl]-3-pyridinecarboxylic acid methyl ester
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]nicotinic acid methyl ester
3-PYRIDINECARBOXYLICACID, 2-[4-[4,4-BIS(4-FLUOROPHENYL)BUTYL]-1-PIPERAZINYL]-, METHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2QR7EI62WQ [DBID]
FG-5893 [DBID]
FG 5893 [DBID]
UNII:2QR7EI62WQ [DBID]
UNII-2QR7EI62WQ [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: 598.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.8±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 127.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 75.65
ACD/KOC (pH 5.5): 207.13
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5222.53
ACD/KOC (pH 7.4): 14299.74
Polar Surface Area: 46 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 387.4±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-011  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  0.01049
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7981 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 :   4.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -12.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4303
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6981  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1893
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1135
 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):  8.11E-007 Pa (6.08E-009 mm Hg)
  Log Koa (Koawin est  ): 19.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7 
       Octanol/air (Koa) model:  1.74E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6630 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.179E+006
      Log Koc:  6.714 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.675 (BCF = 4.737e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.904E+011  hours   (1.21E+010 days)
    Half-Life from Model Lake : 3.168E+012  hours   (1.32E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       8.71e-007       1.84         1000       
   Water     0.644           4.32e+003    1000       
   Soil      53.4            8.64e+003    1000       
   Sediment  46              3.89e+004    0          
     Persistence Time: 1.48e+004 hr

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