ChemSpider 2D Image | 2-[(4-Methoxybenzyl)(2-pyridinyl)amino]-N,N-dimethylethanaminium | C17H24N3O

2-[(4-Methoxybenzyl)(2-pyridinyl)amino]-N,N-dimethylethanaminium

  • Molecular FormulaC17H24N3O
  • Average mass286.391 Da
  • Monoisotopic mass286.191376 Da
  • ChemSpider ID2962399
  • Charge - Charge


More details:






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

2-[(4-Methoxybenzyl)(2-pyridinyl)amino]-N,N-dimethylethanaminium [German] [ACD/IUPAC Name]
2-[(4-Methoxybenzyl)(2-pyridinyl)amino]-N,N-dimethylethanaminium [ACD/IUPAC Name]
2-[(4-Méthoxybenzyl)(2-pyridinyl)amino]-N,N-diméthyléthanaminium [French] [ACD/IUPAC Name]
Ethanaminium, 2-[[(4-methoxyphenyl)methyl]-2-pyridinylamino]-N,N-dimethyl- [ACD/Index Name]
2-[(4-methoxyphenyl)methylpyridin-2-ylamino]ethyl-dimethyl-azanium
70557-32-3 [RN]
AG-G-75500
https://mcule.com/MCULE-1540117925

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 423.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.1±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 13.31
Polar Surface Area: 30 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.81
    Log Kow (Exper. database match) =  3.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-006  (Modified Grain method)
    BP  (exp database):  201 @ 5 mm Hg deg C
    Subcooled liquid VP: 2.49E-005 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):  245
       log Kow used: 3.27 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.682E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (exp database)
  Log Kaw used:  -10.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1785
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7866  (months      )
   Biowin4 (Primary Survey Model) :   2.9184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0347
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4521
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 14.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  31.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.4221 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9962
      Log Koc:  3.998 

 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 = 1.818 (BCF = 65.75)
       log Kow used: 3.27 (expkow database)

 Volatilization from Water:
    Henry LC:  3.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.81E+009  hours   (1.171E+008 days)
    Half-Life from Model Lake : 3.065E+010  hours   (1.277E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1.8e-006        1.67         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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