ChemSpider 2D Image | 1-Benzyl-4-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-ium | C22H23N4O

1-Benzyl-4-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-ium

  • Molecular FormulaC22H23N4O
  • Average mass359.444 Da
  • Monoisotopic mass359.186646 Da
  • ChemSpider ID1509901

  • Charge - Charge

More details:

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

1-Benzyl-4-[4-cyan-2-(4-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-ium [German] [ACD/IUPAC Name]
1-Benzyl-4-[4-cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]piperazin-1-ium [ACD/IUPAC Name]
1-Benzyl-4-[4-cyano-2-(4-méthylphényl)-1,3-oxazol-5-yl]pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[4-cyano-2-(4-methylphenyl)-5-oxazolyl]-1-(phenylmethyl)- [ACD/Index Name]

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

ZINC02376698 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 547.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 284.8±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 117.99
ACD/KOC (pH 5.5): 961.26
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.69
ACD/KOC (pH 7.4): 1341.76
Polar Surface Area: 58 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-010  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  28.72
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -13.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6561
   Biowin2 (Non-Linear Model)     :   0.6209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7622  (months      )
   Biowin4 (Primary Survey Model) :   2.6257  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3136
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8135
 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):  2.55E-006 Pa (1.91E-008 mm Hg)
  Log Koa (Koawin est  ): 16.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18 
       Octanol/air (Koa) model:  9.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.7077 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.427E+005
      Log Koc:  5.535 

 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 = 2.028 (BCF = 106.7)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.156E+011  hours   (2.148E+010 days)
    Half-Life from Model Lake : 5.624E+012  hours   (2.344E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       6.93e-007       1.91         1000       
   Water     9.13            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.869           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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