ChemSpider 2D Image | [2-amino-1-(4-methoxyphenyl)ethyl]diethylamine | C13H22N2O

[2-amino-1-(4-methoxyphenyl)ethyl]diethylamine

  • Molecular FormulaC13H22N2O
  • Average mass222.327 Da
  • Monoisotopic mass222.173218 Da
  • ChemSpider ID11879733

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

[2-amino-1-(4-methoxyphenyl)ethyl]diethylamine
1,2-Ethanediamine, N1,N1-diethyl-1-(4-methoxyphenyl)- [ACD/Index Name]
919032-97-6 [RN]
N-[2-amino-1-(4-methoxyphenyl)ethyl]-N,N-diethylamine
N1,N1-Diethyl-1-(4-methoxyphenyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N1,N1-Diethyl-1-(4-methoxyphenyl)-1,2-ethanediamine [ACD/IUPAC Name]
N1,N1-Diéthyl-1-(4-méthoxyphényl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N1,N1-Diethyl-1-(4-methoxyphenyl)ethane-1,2-diamine
1,2-diamine
N*1*,N*1*-Diethyl-1-(4-methoxy-phenyl)-ethane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08361864 [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: 302.5±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.3±3.0 kJ/mol
    Flash Point: 136.7±25.1 °C
    Index of Refraction: 1.522
    Molar Refractivity: 68.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): -2.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.77
    Polar Surface Area: 38 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 224.0±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000264  (Modified Grain method)
    Subcooled liquid VP: 0.00104 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):  1.078e+004
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.164E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -8.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7222
   Biowin2 (Non-Linear Model)     :   0.7285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3670
   Biowin6 (MITI Non-Linear Model):   0.1673
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3928
 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):  0.139 Pa (0.00104 mm Hg)
  Log Koa (Koawin est  ): 10.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-005 
       Octanol/air (Koa) model:  0.00822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000781 
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.2896 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4076
      Log Koc:  3.610 

 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 = 0.652 (BCF = 4.489)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+007  hours   (8.661E+005 days)
    Half-Life from Model Lake : 2.268E+008  hours   (9.448E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.000439        1.56         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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