ChemSpider 2D Image | A-381393 | C20H24N4

A-381393

  • Molecular FormulaC20H24N4
  • Average mass320.431 Da
  • Monoisotopic mass320.200104 Da
  • ChemSpider ID9476631

More details:

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

1H-Benzimidazole, 2-[[4-(3,4-dimethylphenyl)-1-piperazinyl]methyl]- [ACD/Index Name]
2-(4-(3,4-dimethylphenyl)piperazin-1-ylmethyl)-1H-benzimidazole
2-{[4-(3,4-Dimethylphenyl)-1-piperazinyl]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
2-{[4-(3,4-Dimethylphenyl)-1-piperazinyl]methyl}-1H-benzimidazole [ACD/IUPAC Name]
2-{[4-(3,4-Diméthylphényl)-1-pipérazinyl]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
2-{[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
2-{[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl}-1H-benzimidazole
726174-00-1 [RN]
A-381393
2-((4-(3,4-dimethylphenyl)piperazin-1-yl)methyl)-1H-benzo[d]imidazole
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 573.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.6±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 8.52
ACD/KOC (pH 5.5): 52.66
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 345.06
ACD/KOC (pH 7.4): 2133.91
Polar Surface Area: 35 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 269.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-011  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  108.7
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.846 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 :   1.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.038E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -11.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2938
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8317  (months      )
   Biowin4 (Primary Survey Model) :   2.6724  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2472
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2126
 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):  4.8E-007 Pa (3.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25 
       Octanol/air (Koa) model:  99.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.1489 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.915 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.981E+004
      Log Koc:  4.474 

 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 = 1.951 (BCF = 89.4)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.314E+009  hours   (2.631E+008 days)
    Half-Life from Model Lake : 6.888E+010  hours   (2.87E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000296        0.63         1000       
   Water     9.4             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.695           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement