Found 6081 results

Search term: MF = 'C_{13}H_{14}FN_{3}O'
ChemSpider 2D Image | 3-[4-(2-Fluorophenyl)-1-piperazinyl]-3-oxopropanenitrile | C13H14FN3O

3-[4-(2-Fluorophenyl)-1-piperazinyl]-3-oxopropanenitrile

  • Molecular FormulaC13H14FN3O
  • Average mass247.268 Da
  • Monoisotopic mass247.112091 Da
  • ChemSpider ID1751796

More details:

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

1-Piperazinepropanenitrile, 4-(2-fluorophenyl)-β-oxo- [ACD/Index Name]
3-[4-(2-Fluorophenyl)-1-piperazinyl]-3-oxopropanenitrile [ACD/IUPAC Name]
3-[4-(2-Fluorophényl)-1-pipérazinyl]-3-oxopropanenitrile [French] [ACD/IUPAC Name]
3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanenitrile
3-[4-(2-Fluoro-phenyl)-piperazin-1-yl]-3-oxo-propionitrile
3-[4-(2-Fluorphenyl)-1-piperazinyl]-3-oxopropannitril [German] [ACD/IUPAC Name]
3-[4-(2-fluorophenyl)piperazinyl]-3-oxopropanenitrile
379726-07-5 [RN]
MFCD03152411 [MDL number]

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

ZINC03226866 [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: 447.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.2±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 63.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 66.74
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.82
Polar Surface Area: 47 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 198.1±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-007  (Modified Grain method)
    Subcooled liquid VP: 1.59E-005 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):  485.4
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0159e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.596E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -12.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1317
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8544  (months      )
   Biowin4 (Primary Survey Model) :   3.3567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2685
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6424
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 13.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3890 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.5
      Log Koc:  2.452 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.596 (BCF = 3.949)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.172E+010  hours   (2.155E+009 days)
    Half-Life from Model Lake : 5.642E+011  hours   (2.351E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.59e-007       2.69         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement