ChemSpider 2D Image | [2-(2-Benzyl-benzoimidazol-1-yl)-ethyl]-diethyl-amine | C20H25N3

[2-(2-Benzyl-benzoimidazol-1-yl)-ethyl]-diethyl-amine

  • Molecular FormulaC20H25N3
  • Average mass307.433 Da
  • Monoisotopic mass307.204834 Da
  • ChemSpider ID26777

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

[2-(2-Benzyl-benzoimidazol-1-yl)-ethyl]-diethyl-amine
1H-Benzimidazole-1-ethanamine, N,N-diethyl-2-(phenylmethyl)- [ACD/Index Name]
2-(2-Benzyl-1H-benzimidazol-1-yl)-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-(2-Benzyl-1H-benzimidazol-1-yl)-N,N-diethylethanamine [ACD/IUPAC Name]
2-(2-Benzyl-1H-benzimidazol-1-yl)-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
[2-(2-benzyl-1,3-benzodiazol-1-yl)ethyl]diethylamine
[2-(2-benzyl-1H-1,3-benzodiazol-1-yl)ethyl]diethylamine
17817-67-3 [RN]
2-(2-benzylbenzimidazol-1-yl)-N,N-diethylethanamine
AC1L1G2D
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-907/30533030 [DBID]
BAS 00619126 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 478.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.1±26.8 °C
    Index of Refraction: 1.580
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 1.58
    ACD/KOC (pH 5.5): 5.95
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 6.76
    ACD/KOC (pH 7.4): 25.48
    Polar Surface Area: 21 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 39.3±7.0 dyne/cm
    Molar Volume: 293.5±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-007 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):  10.61
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7542 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 :   8.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -7.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5787
   Biowin2 (Non-Linear Model)     :   0.2308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2121  (months      )
   Biowin4 (Primary Survey Model) :   3.0525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0706
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0564
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 12.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  0.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.7734 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.001E+005
      Log Koc:  5.301 

 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 = 2.932 (BCF = 854.3)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.271E+006  hours   (5.294E+004 days)
    Half-Life from Model Lake : 1.386E+007  hours   (5.775E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0149          1.35         1000       
   Water     8.78            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  14.4            1.3e+004     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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