ChemSpider 2D Image | 1-(3-Nitrophenyl)-N-{1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}methanimine | C21H23N5O2

1-(3-Nitrophenyl)-N-{1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}methanimine

  • Molecular FormulaC21H23N5O2
  • Average mass377.440 Da
  • Monoisotopic mass377.185181 Da
  • ChemSpider ID900112

More details:

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

1-(3-Nitrophenyl)-N-{1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}methanimin [German] [ACD/IUPAC Name]
1-(3-Nitrophenyl)-N-{1-[2-(1-piperidinyl)ethyl]-1H-benzimidazol-2-yl}methanimine [ACD/IUPAC Name]
1-(3-Nitrophényl)-N-{1-[2-(1-pipéridinyl)éthyl]-1H-benzimidazol-2-yl}méthanimine [French] [ACD/IUPAC Name]
1H-Benzimidazol-2-amine, N-[(3-nitrophenyl)methylene]-1-[2-(1-piperidinyl)ethyl]- [ACD/Index Name]
2-({3-nitrobenzylidene}amino)-1-[2-(1-piperidinyl)ethyl]-1H-benzimidazole

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.8±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 108.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 21.38
ACD/KOC (pH 7.4): 103.40
Polar Surface Area: 79 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 292.8±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-021  (Modified Grain method)
    Subcooled liquid VP: 1.45E-017 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):  1601
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -20.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3621
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1080  (months      )
   Biowin4 (Primary Survey Model) :   3.0137  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2544
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9549
 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):  1.93E-015 Pa (1.45E-017 mm Hg)
  Log Koa (Koawin est  ): 22.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+009 
       Octanol/air (Koa) model:  2.65E+009 
   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 = 145.8604 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 Hrs
   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    :  6.24E+005
      Log Koc:  5.795 

 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 = 0.583 (BCF = 3.825)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+019  hours   (4.477E+017 days)
    Half-Life from Model Lake : 1.172E+020  hours   (4.884E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00014         1.76         1000       
   Water     30.8            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

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