ChemSpider 2D Image | N-(2-Cyanophenyl)-4-(2-fluorophenyl)-1-piperazinecarboxamide | C18H17FN4O

N-(2-Cyanophenyl)-4-(2-fluorophenyl)-1-piperazinecarboxamide

  • Molecular FormulaC18H17FN4O
  • Average mass324.352 Da
  • Monoisotopic mass324.138641 Da
  • ChemSpider ID1243995

More details:






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

1-Piperazinecarboxamide, N-(2-cyanophenyl)-4-(2-fluorophenyl)- [ACD/Index Name]
N-(2-Cyanophenyl)-4-(2-fluorophenyl)-1-piperazinecarboxamide [ACD/IUPAC Name]
N-(2-Cyanophényl)-4-(2-fluorophényl)-1-pipérazinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Cyanphenyl)-4-(2-fluorphenyl)-1-piperazincarboxamid [German] [ACD/IUPAC Name]
1(2H)-Pyrazinecarboxamide, N-(2-cyanophenyl)-4-(2-fluorophenyl)tetrahydro-
727675-02-7 [RN]
MFCD05860770
N-(2-cyanophenyl)[4-(2-fluorophenyl)piperazinyl]carboxamide
N-(2-cyanophenyl)-4-(2-fluorophenyl)piperazine-1-carboxamide

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

A3767/0159796 [DBID]
ZINC01431552 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 568.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.8±30.1 °C
Index of Refraction: 1.645
Molar Refractivity: 88.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.47
ACD/KOC (pH 5.5): 576.18
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.51
ACD/KOC (pH 7.4): 576.63
Polar Surface Area: 59 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 245.0±5.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-010  (Modified Grain method)
    Subcooled liquid VP: 5.21E-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):  6.006
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -12.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1151
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7383  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0400  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1040
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4823
 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):  6.95E-006 Pa (5.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.432 
       Octanol/air (Koa) model:  2.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.7880 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8292
      Log Koc:  3.919 

 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 = 1.917 (BCF = 82.53)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+011  hours   (5.897E+009 days)
    Half-Life from Model Lake : 1.544E+012  hours   (6.434E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       3.32e-007       2.89         1000       
   Water     5.07            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.417           3.89e+004    0          
     Persistence Time: 7.42e+003 hr




                    

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