ChemSpider 2D Image | PD-168,077 | C20H22N4O

PD-168,077

  • Molecular FormulaC20H22N4O
  • Average mass334.415 Da
  • Monoisotopic mass334.179352 Da
  • ChemSpider ID2879553

More details:






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

Benzamide, N-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methyl- [ACD/Index Name]
N-((4-(2-cyanophenyl)-1-piperazinyl)methyl)-3-methylbenzamide
N-{[4-(2-Cyanophenyl)-1-piperazinyl]methyl}-3-methylbenzamide [ACD/IUPAC Name]
N-{[4-(2-Cyanophényl)-1-pipérazinyl]méthyl}-3-méthylbenzamide [French] [ACD/IUPAC Name]
N-{[4-(2-Cyanphenyl)-1-piperazinyl]methyl}-3-methylbenzamid [German] [ACD/IUPAC Name]
PD168,077
PD-168,077 [Wiki]
190383-31-4 [RN]
N-((4-(2-cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamide
n-((4-(2-cyanophenyl)piperazin-1-yl)methyl)-3-methylbenzamidemaleate
More...

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

Lopac-P-233 [DBID]
NCGC00015791-01 [DBID]
NCGC00024977-01 [DBID]
Tocris-1065 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 554.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.2±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 32.42
ACD/KOC (pH 5.5): 394.29
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.29
ACD/KOC (pH 7.4): 490.04
Polar Surface Area: 59 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 272.4±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-011  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  52.94
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  999.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.602E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -12.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7496
   Biowin2 (Non-Linear Model)     :   0.8490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7391  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0186
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4708
 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):  6.12E-007 Pa (4.59E-009 mm Hg)
  Log Koa (Koawin est  ): 14.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9 
       Octanol/air (Koa) model:  180 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.0418 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4460
      Log Koc:  3.649 

 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 = 1.010 (BCF = 10.24)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+011  hours   (8.067E+009 days)
    Half-Life from Model Lake : 2.112E+012  hours   (8.801E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       5.97e-006       1.44         1000       
   Water     17.8            4.32e+003    1000       
   Soil      82.2            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 3.68e+003 hr




                    

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