ChemSpider 2D Image | N'-[2-(Benzyloxy)-3-methoxybenzyl]-N,N-diethyl-1,2-ethanediamine | C21H30N2O2

N'-[2-(Benzyloxy)-3-methoxybenzyl]-N,N-diethyl-1,2-ethanediamine

  • Molecular FormulaC21H30N2O2
  • Average mass342.475 Da
  • Monoisotopic mass342.230713 Da
  • ChemSpider ID3907519

More details:

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

1,2-Ethanediamine, N1,N1-diethyl-N2-[[3-methoxy-2-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
N'-[2-(Benzyloxy)-3-methoxybenzyl]-N,N-diethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N'-[2-(Benzyloxy)-3-methoxybenzyl]-N,N-diethyl-1,2-ethanediamine [ACD/IUPAC Name]
N'-[2-(Benzyloxy)-3-méthoxybenzyl]-N,N-diéthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
{[2-(BENZYLOXY)-3-METHOXYPHENYL]METHYL}[2-(DIETHYLAMINO)ETHYL]AMINE
892568-29-5 [RN]
AC1NG8GR
AGN-PC-0LG2MD
AKOS002616148
AN-465/42887610
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 450.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.3±27.3 °C
    Index of Refraction: 1.545
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): -0.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.79
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.16
    Polar Surface Area: 34 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 329.6±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-006 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):  62.92
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.703E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -10.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9250
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1177  (months      )
   Biowin4 (Primary Survey Model) :   3.2680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4001
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 14.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  50.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.3544 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.758E+005
      Log Koc:  5.245 

 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 = 2.047 (BCF = 111.4)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.463E+009  hours   (1.026E+008 days)
    Half-Life from Model Lake : 2.686E+010  hours   (1.119E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       3.69e-006       1.1          1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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