ChemSpider 2D Image | lifarizine | C29H32N4

lifarizine

  • Molecular FormulaC29H32N4
  • Average mass436.591 Da
  • Monoisotopic mass436.262695 Da
  • ChemSpider ID64440

More details:

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

1-(Diphenylmethyl)-4-{[4-methyl-2-(4-methylphenyl)-1H-imidazol-5-yl]methyl}piperazin [German] [ACD/IUPAC Name]
1-(Diphenylmethyl)-4-{[4-methyl-2-(4-methylphenyl)-1H-imidazol-5-yl]methyl}piperazine [ACD/IUPAC Name]
1-(Diphénylméthyl)-4-{[4-méthyl-2-(4-méthylphényl)-1H-imidazol-5-yl]méthyl}pipérazine [French] [ACD/IUPAC Name]
119514-66-8 [RN]
C3705I245K
lifarizina [Spanish] [INN]
lifarizine [INN]
lifarizine [French] [INN]
lifarizinum [Latin] [INN]
Piperazine, 1-(diphenylmethyl)-4-[[4-methyl-2-(4-methylphenyl)-1H-imidazol-5-yl]methyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6885 [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: 612.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.5±31.5 °C
Index of Refraction: 1.633
Molar Refractivity: 135.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 17.81
ACD/KOC (pH 5.5): 56.21
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1617.52
ACD/KOC (pH 7.4): 5105.99
Polar Surface Area: 35 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 378.4±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-015  (Modified Grain method)
    Subcooled liquid VP: 3.41E-012 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):  0.6158
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2279 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 :   3.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -13.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4947
   Biowin2 (Non-Linear Model)     :   0.0529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6191  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5145  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5450
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4111
 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):  4.55E-010 Pa (3.41E-012 mm Hg)
  Log Koa (Koawin est  ): 19.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+003 
       Octanol/air (Koa) model:  2.86E+006 
   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 = 251.1406 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.511 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    :  3.243E+007
      Log Koc:  7.511 

 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 = 3.336 (BCF = 2167)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.361E+012  hours   (1.4E+011 days)
    Half-Life from Model Lake : 3.666E+013  hours   (1.528E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.00025         1.02         1000       
   Water     2.51            4.32e+003    1000       
   Soil      77.1            8.64e+003    1000       
   Sediment  20.4            3.89e+004    0          
     Persistence Time: 9.97e+003 hr

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