ChemSpider 2D Image | L-778,123 | C22H20ClN5O

L-778,123

  • Molecular FormulaC22H20ClN5O
  • Average mass405.880 Da
  • Monoisotopic mass405.135651 Da
  • ChemSpider ID187601

More details:






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

183499-57-2 [RN]
4-[(5-{[4-(3-Chlorophenyl)-3-oxo-1-piperazinyl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile [ACD/IUPAC Name]
4-[(5-{[4-(3-Chlorophényl)-3-oxo-1-pipérazinyl]méthyl}-1H-imidazol-1-yl)méthyl]benzonitrile [French] [ACD/IUPAC Name]
4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE
4-[(5-{[4-(3-Chlorphenyl)-3-oxo-1-piperazinyl]methyl}-1H-imidazol-1-yl)methyl]benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 4-[[5-[[4-(3-chlorophenyl)-3-oxo-1-piperazinyl]methyl]-1H-imidazol-1-yl]methyl]- [ACD/Index Name]
L-778,123
L-778123 FREE BASE
4-((5-((4-(3-chlorophenyl)-3-oxopiperazin-1-yl)methyl)-1H-imidazol-1-yl)methyl)benzonitrile
4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}imidazol-1-yl)methyl]benzonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

31ZXM8ZKQ3 [DBID]
L-778123 [DBID]
UNII:31ZXM8ZKQ3 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 698.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 376.5±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 44.18
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 31.88
ACD/KOC (pH 7.4): 404.49
Polar Surface Area: 65 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 313.0±7.0 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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-014  (Modified Grain method)
    Subcooled liquid VP: 2.16E-011 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):  17.13
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -13.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6838
   Biowin2 (Non-Linear Model)     :   0.5847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7042  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3458
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5379
 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):  2.88E-009 Pa (2.16E-011 mm Hg)
  Log Koa (Koawin est  ): 16.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  2.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 196.5736 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.281E+004
      Log Koc:  4.358 

 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 = 1.059 (BCF = 11.45)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.08E+012  hours   (1.283E+011 days)
    Half-Life from Model Lake :  3.36E+013  hours   (1.4E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000103        1.31         1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0997          3.89e+004    0          
     Persistence Time: 3.87e+003 hr




                    

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