ChemSpider 2D Image | 2-piperidin-4-yl-1H-benzimidazole | C12H15N3

2-piperidin-4-yl-1H-benzimidazole

  • Molecular FormulaC12H15N3
  • Average mass201.268 Da
  • Monoisotopic mass201.126602 Da
  • ChemSpider ID624611

More details:

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

1H-Benzimidazole, 2-(4-piperidinyl)- [ACD/Index Name]
2-(4-Piperidinyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-(4-Piperidinyl)-1H-benzimidazole [ACD/IUPAC Name]
2-(4-Pipéridinyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-(piperidin-4-yl)-1H-1,3-benzodiazole
2-(piperidin-4-yl)-1H-benzimidazole
2-piperidin-4-yl-1H-benzimidazole
38385-95-4 [RN]
[38385-95-4] [RN]
1006463-47-3 [RN]
More...

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

MFCD01475843 [DBID]
BAS 17327102 [DBID]
CCRIS 4693 [DBID]
TimTec1_006655 [DBID]
ZERO/005083 [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: 441.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.7±26.8 °C
Index of Refraction: 1.629
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -1.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 172.3±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.8E-006 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):  7580
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8443.5 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 :   9.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.281E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -8.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8602
   Biowin2 (Non-Linear Model)     :   0.8627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2487
   Biowin6 (MITI Non-Linear Model):   0.1324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0702
 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):  0.00024 Pa (1.8E-006 mm Hg)
  Log Koa (Koawin est  ): 10.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.00731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.311 
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.5379 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2302
      Log Koc:  3.362 

 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 = 0.889 (BCF = 7.752)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.808E+006  hours   (3.67E+005 days)
    Half-Life from Model Lake : 9.609E+007  hours   (4.004E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.00137         1.46         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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