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Search term: MF = 'C_{21}H_{28}N_{4}'
ChemSpider 2D Image | N-[4-(Diethylamino)benzyl]-1-propyl-1H-benzimidazol-2-amine | C21H28N4

N-[4-(Diethylamino)benzyl]-1-propyl-1H-benzimidazol-2-amine

  • Molecular FormulaC21H28N4
  • Average mass336.474 Da
  • Monoisotopic mass336.231384 Da
  • ChemSpider ID845422

More details:

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

1H-Benzimidazol-2-amine, N-[[4-(diethylamino)phenyl]methyl]-1-propyl- [ACD/Index Name]
N-[4-(Diethylamino)benzyl]-1-propyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)benzyl]-1-propyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-[4-(Diéthylamino)benzyl]-1-propyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
694501-24-1 [RN]
N-[[4-(diethylamino)phenyl]methyl]-1-propylbenzimidazol-2-amine
N-[4-(diethylamino)benzyl]-N-(1-propyl-1H-benzimidazol-2-yl)amine
YYKXVVPZXUIMIJ-UHFFFAOYSA-N

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

AE-848/42278588 [DBID]
NCGC00101263-01 [DBID]
ZINC00617376 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 517.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.7±30.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 105.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.53
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 26.52
    ACD/KOC (pH 5.5): 87.04
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 2903.35
    ACD/KOC (pH 7.4): 9528.53
    Polar Surface Area: 33 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 39.5±7.0 dyne/cm
    Molar Volume: 313.4±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-010  (Modified Grain method)
    Subcooled liquid VP: 2.15E-008 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):  0.1439
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.338E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -9.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1483
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0658  (months      )
   Biowin4 (Primary Survey Model) :   2.9659  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3225
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4221
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 14.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  82.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.4081 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.903 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.068E+005
      Log Koc:  5.029 

 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 = 3.552 (BCF = 3561)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.438E+007  hours   (1.849E+006 days)
    Half-Life from Model Lake : 4.841E+008  hours   (2.017E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.0031          0.63         1000       
   Water     4.38            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  39              1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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