ChemSpider 2D Image | TCMDC-124585 | C21H26N4O3

TCMDC-124585

  • Molecular FormulaC21H26N4O3
  • Average mass382.456 Da
  • Monoisotopic mass382.200500 Da
  • ChemSpider ID1219359

More details:






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

1H-Benzimidazole, 6-(4-methyl-1-piperazinyl)-2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
6-(4-Methyl-1-piperazinyl)-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
6-(4-Methyl-1-piperazinyl)-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole [ACD/IUPAC Name]
6-(4-Méthyl-1-pipérazinyl)-2-(3,4,5-triméthoxyphényl)-1H-benzimidazole [French] [ACD/IUPAC Name]
6-(4-Methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
TCMDC-124585
2,3-dimethoxy-5-[6-(4-methylpiperazino)-1H-1,3-benzimidazol-2-yl]phenyl methyl ether
6-(4-methylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole
6-(4-methylpiperazino)-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole
6-(4-methylpiperazino)-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.9±3.0 kJ/mol
    Flash Point: 305.0±32.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 11.41
    ACD/KOC (pH 7.4): 148.24
    Polar Surface Area: 63 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 315.7±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) =  2.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  596.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  257.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.62E-013  (Modified Grain method)
        Subcooled liquid VP: 9.09E-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):  459.1
           log Kow used: 2.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  128.99 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 :   2.69E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.872E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.27  (KowWin est)
      Log Kaw used:  -14.959  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.229
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5507
       Biowin2 (Non-Linear Model)     :   0.4692
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6700  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.9513  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1120
       Biowin6 (MITI Non-Linear Model):   0.0099
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.0551
     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):  1.21E-008 Pa (9.09E-011 mm Hg)
      Log Koa (Koawin est  ): 17.229
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  248 
           Octanol/air (Koa) model:  4.16E+004 
       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 = 512.4897 E-12 cm3/molecule-sec
          Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    15.027 Min
       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    :  9.868E+004
          Log Koc:  4.994 
    
     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 = 1.049 (BCF = 11.21)
           log Kow used: 2.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.257E+013  hours   (1.774E+012 days)
        Half-Life from Model Lake : 4.644E+014  hours   (1.935E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.59  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.49  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       1.64e-006       0.501        1000       
       Water     16.6            4.32e+003    1000       
       Soil      83.3            8.64e+003    1000       
       Sediment  0.0992          3.89e+004    0          
         Persistence Time: 3.85e+003 hr
    
    
    
    
                        

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