ChemSpider 2D Image | 1-(2-Pyridinyl)-N-[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)benzyl]methanamine | C24H38N6

1-(2-Pyridinyl)-N-[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)benzyl]methanamine

  • Molecular FormulaC24H38N6
  • Average mass410.599 Da
  • Monoisotopic mass410.315796 Da
  • ChemSpider ID424071

More details:

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

1-(2-Pyridinyl)-N-[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)benzyl]methanamin [German] [ACD/IUPAC Name]
1-(2-Pyridinyl)-N-[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)benzyl]methanamine [ACD/IUPAC Name]
1-(2-Pyridinyl)-N-[4-(1,4,8,11-tétraazacyclotétradécan-1-ylméthyl)benzyl]méthanamine [French] [ACD/IUPAC Name]
185991-24-6 [RN]
2-Pyridinemethanamine, N-[[4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl]methyl]- [ACD/Index Name]
(PYRIDIN-2-YLMETHYL)({[4-(1,4,8,11-TETRAAZACYCLOTETRADECAN-1-YLMETHYL)PHENYL]METHYL})AMINE
1-(pyridin-2-yl)-n-[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)benzyl]methanamine
185991-07-5 [RN]
2-Pyridinemethanamine, N-((4-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl)methyl)-
2-Pyridinemethanamine, N-[[3-(1,4,8,11-tetraazacyclotetradec-1-ylmethyl)phenyl]methyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AMD-8664 [DBID]
IMD9Z48ZTT [DBID]
AIDS038376 [DBID]
AIDS-038376 [DBID]
UNII:IMD9Z48ZTT [DBID]
UNII-IMD9Z48ZTT [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: 571.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.3±30.1 °C
    Index of Refraction: 1.533
    Molar Refractivity: 124.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): -3.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 401.4±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 4.39E-010 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):  1.155e+005
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -22.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8076
   Biowin2 (Non-Linear Model)     :   0.0959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9206  (months      )
   Biowin4 (Primary Survey Model) :   3.1217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3987
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8741
 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):  5.85E-008 Pa (4.39E-010 mm Hg)
  Log Koa (Koawin est  ): 22.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.3 
       Octanol/air (Koa) model:  2.22E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 439.1791 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.535 Min
   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    :  1.511E+007
      Log Koc:  7.179 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.278E+020  hours   (3.033E+019 days)
    Half-Life from Model Lake :  7.94E+021  hours   (3.308E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.95e-014       0.584        1000       
   Water     45.5            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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