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Search term: BAINIUMDFURPJM (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 4-(Diphenylmethyl)-1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperazin-1-ium | C27H31N4O

4-(Diphenylmethyl)-1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperazin-1-ium

  • Molecular FormulaC27H31N4O
  • Average mass427.561 Da
  • Monoisotopic mass427.249237 Da
  • ChemSpider ID21234476
  • Charge - Charge


More details:






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

2H-Benzimidazol-2-one, 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-, conjugate monoacid [ACD/Index Name]
4-(Diphenylmethyl)-1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperazin-1-ium [ACD/IUPAC Name]
4-(Diphenylmethyl)-1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperazin-1-ium [German] [ACD/IUPAC Name]
4-(Diphénylméthyl)-1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]pipérazin-1-ium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 621.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 329.4±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 4.56
ACD/KOC (pH 5.5): 23.85
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 270.24
ACD/KOC (pH 7.4): 1412.64
Polar Surface Area: 46 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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-015  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  0.8242
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.452E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -16.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5059
   Biowin2 (Non-Linear Model)     :   0.0480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8473  (months      )
   Biowin4 (Primary Survey Model) :   2.7058  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3299
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5016
 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):  2.25E-010 Pa (1.69E-012 mm Hg)
  Log Koa (Koawin est  ): 21.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+004 
       Octanol/air (Koa) model:  6.58E+008 
   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 = 415.4159 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.538 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.044E+007
      Log Koc:  7.310 

 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 = 3.279 (BCF = 1899)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.957E+014  hours   (3.732E+013 days)
    Half-Life from Model Lake : 9.772E+015  hours   (4.071E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       4.86e-006       0.618        1000       
   Water     5.46            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.73e+003 hr




                    

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