ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-methyl-4-piperidinamine | C16H26N2O2

N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-methyl-4-piperidinamine

  • Molecular FormulaC16H26N2O2
  • Average mass278.390 Da
  • Monoisotopic mass278.199432 Da
  • ChemSpider ID562172

More details:

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

415971-00-5 [RN]
4-Piperidinamine, N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-methyl-4-piperidinamin [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-methyl-4-piperidinamine [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-1-méthyl-4-pipéridinamine [French] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-methylpiperidin-4-amine
[2-(3,4-Dimethoxyphenyl)ethyl]-(1-methylpiperidin-
[2-(3,4-Dimethoxyphenyl)ethyl]-(1-methylpiperidin-4-yl) amine
[2-(3,4-Dimethoxy-phenyl)-ethyl]-(1-methyl-piperidin-4-yl)-amine
N-(3,4-dimethoxyphenethyl)-1-methylpiperidin-4-amine

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

BAS 05372537 [DBID]
MFCD01653623 [DBID]
MLS000026788 [DBID]
SMR000013321 [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: 389.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 189.6±27.9 °C
Index of Refraction: 1.539
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.14
Polar Surface Area: 34 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 41.6±5.0 dyne/cm
Molar Volume: 261.6±5.0 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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-006  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  3658
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4706.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.416E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -9.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8821
   Biowin2 (Non-Linear Model)     :   0.9533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1625  (months      )
   Biowin4 (Primary Survey Model) :   3.2871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3338
   Biowin6 (MITI Non-Linear Model):   0.0794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7669
 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):  0.00691 Pa (5.18E-005 mm Hg)
  Log Koa (Koawin est  ): 11.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000434 
       Octanol/air (Koa) model:  0.164 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0154 
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.4678 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7702
      Log Koc:  3.887 

 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 = 0.795 (BCF = 6.244)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.062E+008  hours   (1.276E+007 days)
    Half-Life from Model Lake : 3.341E+009  hours   (1.392E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       2.41e-005       1.06         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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