ChemSpider 2D Image | CHEMBRDG-BB 5562221 | C16H20N2O3

CHEMBRDG-BB 5562221

  • Molecular FormulaC16H20N2O3
  • Average mass288.342 Da
  • Monoisotopic mass288.147400 Da
  • ChemSpider ID679261

More details:

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

1-(2-Pyridinyl)-N-(3,4,5-trimethoxybenzyl)methanamin [German] [ACD/IUPAC Name]
1-(2-Pyridinyl)-N-(3,4,5-trimethoxybenzyl)methanamine [ACD/IUPAC Name]
1-(2-Pyridinyl)-N-(3,4,5-triméthoxybenzyl)méthanamine [French] [ACD/IUPAC Name]
1-(pyridin-2-yl)-N-(3,4,5-trimethoxybenzyl)methanamine
2-Pyridinemethanamine, N-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
331970-80-0 [RN]
CHEMBRDG-BB 5562221
Pyridin-2-ylmethyl-(3,4,5-trimethoxy-benzyl)-amine
(2-pyridinylmethyl)(3,4,5-trimethoxybenzyl)amine
(2-pyridylmethyl)[(3,4,5-trimethoxyphenyl)methyl]amine
More...

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

BAS 01125239 [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: 407.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.3±27.3 °C
    Index of Refraction: 1.551
    Molar Refractivity: 82.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 24.42
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 11.94
    ACD/KOC (pH 7.4): 199.82
    Polar Surface Area: 53 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 257.0±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  2.703e+005
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4087.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -11.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0053
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1979  (months      )
   Biowin4 (Primary Survey Model) :   3.6876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3789
   Biowin6 (MITI Non-Linear Model):   0.1146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3625
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 13.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  3.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.8612 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.226 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.583E+004
      Log Koc:  4.554 

 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 = 0.231 (BCF = 1.703)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.382E+010  hours   (1.409E+009 days)
    Half-Life from Model Lake : 3.689E+011  hours   (1.537E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       3.19e-007       0.907        1000       
   Water     40.2            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement