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Search term: MF = 'C_{19}H_{20}N_{4}'
ChemSpider 2D Image | N-(1H-Indol-3-ylmethyl)-1-propyl-1H-benzimidazol-2-amine | C19H20N4

N-(1H-Indol-3-ylmethyl)-1-propyl-1H-benzimidazol-2-amine

  • Molecular FormulaC19H20N4
  • Average mass304.389 Da
  • Monoisotopic mass304.168793 Da
  • ChemSpider ID811274

More details:

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

1H-Benzimidazol-2-amine, N-(1H-indol-3-ylmethyl)-1-propyl- [ACD/Index Name]
N-(1H-Indol-3-ylmethyl)-1-propyl-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-(1H-Indol-3-ylmethyl)-1-propyl-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-(1H-Indol-3-ylméthyl)-1-propyl-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
(1H-Indol-3-ylmethyl)-(1-propyl-1H-benzoimidazol-2-yl)-amine
1H-indol-3-ylmethyl-(1-propylbenzimidazol-2-yl)amine
736942-60-2 [RN]
MFCD04004963 [MDL number]
N-(1H-indol-3-ylmethyl)-1-propyl-1,3-benzodiazol-2-amine
N-(1H-indol-3-ylmethyl)-1-propylbenzimidazol-2-amine
More...

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

ChemDiv2_004427 [DBID]
EU-0048210 [DBID]
MLS000556623 [DBID]
SMR000147940 [DBID]
ZINC00522390 [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: 551.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.1±30.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 92.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 67.56
    ACD/KOC (pH 5.5): 303.42
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1073.86
    ACD/KOC (pH 7.4): 4822.77
    Polar Surface Area: 46 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 248.4±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.1499
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.165E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3689
   Biowin2 (Non-Linear Model)     :   0.0384
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2336
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3355
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1511 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.775E+005
      Log Koc:  5.577 

 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 = 2.706 (BCF = 508.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.194E+009  hours   (2.997E+008 days)
    Half-Life from Model Lake : 7.848E+010  hours   (3.27E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.000264        1.22         1000       
   Water     10.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  6.39            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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