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Search term: MF = 'C_{25}H_{25}N_{3}'
ChemSpider 2D Image | 1-(Diphenylmethyl)-2-(1-piperidinyl)-1H-benzimidazole | C25H25N3

1-(Diphenylmethyl)-2-(1-piperidinyl)-1H-benzimidazole

  • Molecular FormulaC25H25N3
  • Average mass367.486 Da
  • Monoisotopic mass367.204834 Da
  • ChemSpider ID2530087

More details:

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

1-(Diphenylmethyl)-2-(1-piperidinyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(Diphenylmethyl)-2-(1-piperidinyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(Diphénylméthyl)-2-(1-pipéridinyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(diphenylmethyl)-2-(1-piperidinyl)- [ACD/Index Name]
1-(diphenylmethyl)-2-(piperidin-1-yl)-1H-benzimidazole
1-Benzhydryl-2-piperidin-1-yl-1H-benzoimidazole

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

ZINC04018627 [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: 561.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.4±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 557.73
ACD/KOC (pH 5.5): 1297.35
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10333.59
ACD/KOC (pH 7.4): 24037.32
Polar Surface Area: 21 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 318.6±7.0 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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-012  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  0.003298
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.378E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -7.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6235
   Biowin2 (Non-Linear Model)     :   0.3027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1763  (months      )
   Biowin4 (Primary Survey Model) :   3.0393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2621
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7054
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 14.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.7991 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.445E+006
      Log Koc:  6.809 

 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 = 4.506 (BCF = 3.204e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.343E+006  hours   (5.594E+004 days)
    Half-Life from Model Lake : 1.465E+007  hours   (6.103E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.0104          1.08         1000       
   Water     1.49            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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